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[ CAS No. 1623-93-4 ] {[proInfo.proName]}

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Chemical Structure| 1623-93-4
Chemical Structure| 1623-93-4
Structure of 1623-93-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1623-93-4 ]

CAS No. :1623-93-4 MDL No. :MFCD00078658
Formula : C12H9ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :ALBQXDHCMLLQMB-UHFFFAOYSA-N
M.W : 252.72 Pubchem ID :74192
Synonyms :
p-Phenylbenzenesulfonyl chloride;Biphenyl-4-sulfonyl chloride;p-Biphenylsulfonyl chloride;4-Phenylbenzenesulfonyl chloride
Chemical Name :Biphenyl-4-sulfonyl Chloride

Calculated chemistry of [ 1623-93-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.96
TPSA : 42.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 4.36
Log Po/w (MLOGP) : 3.07
Log Po/w (SILICOS-IT) : 2.93
Consensus Log Po/w : 3.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.16
Solubility : 0.0174 mg/ml ; 0.000069 mol/l
Class : Moderately soluble
Log S (Ali) : -4.28
Solubility : 0.0132 mg/ml ; 0.000052 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.000876 mg/ml ; 0.00000347 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 1623-93-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1623-93-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1623-93-4 ]

[ 1623-93-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1623-93-4 ]
  • [ 21344-90-1 ]
  • [ 376349-50-7 ]
YieldReaction ConditionsOperation in experiment
295A N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl][1,1'-biphenyl]-4-sulfonamide The title compound was prepared from <strong>[21344-90-1]4-(2-chlorophenyl)-1,3-thiazol-2-amine</strong> and 4-phenylbenzenesulfonyl chloride as described in the synthetic METHOD B to give a white solid (31.8 mg) with purity >90percent. MS (pos) m/z 427.1.
  • 2
  • [ 1623-93-4 ]
  • [ 37663-44-8 ]
  • C24H23NO3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With pyridine; at 80℃; The compound 3H-spiro [isobenzofuran- 1 ,4?-piperidine] hydrochloride (10mg, 0.O44mmol) and sulfonyl chloride (12mg, 0.O47mmol) were combined in pyridine (0.5m1) and stirred at 80 °C overnight, The solvent was removed and the residue was purified by preparative TLC to afford 14 mg of compound V:148 (mle=406[M+H]j, Yield: 78percent.
  • 3
  • [ 1623-93-4 ]
  • [ 145901-11-7 ]
  • N-(1H-pyrrolo[2,3-b]pyridin-6-yl)[1,1'-biphenyl]-4-sulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
71.6% With pyridine; at 20℃; for 2h; Pyridine (10 ml) to <strong>[145901-11-7]1H-pyrrolo[2,3-b]pyridin-6-amine</strong>(266 mg, 2 mmol) in a mixed solution was added [1,1'-biphenyl]-4-sulfonyl chloride It was added (500 mg, 2 mmol) and stirred for 2 hours at room temperature. The reaction mixture was concentrated and the residue was purified by graph silica gel (ethyl acetate: petroleum ether = 1: 2) to afford the title compound as a white solid (500 mg, 71.6% yield).
  • 4
  • [ 1623-93-4 ]
  • [ 25602-68-0 ]
  • 8-(biphenyl-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With dmap; triethylamine; In dichloromethane; for 24h; A 50 mL round bottom flask was charged with <strong>[25602-68-0]nortropinone hydrochloride</strong> (0.808 g, 5.00 mmol, 1.00 equiv.), dichloromethane (25 mL, c = 0.2 M), 4-biphenyl sulfonyl chloride (1.27 g, 5.00 mmol, 1.00 equiv.), triethylamine (2.0 g, 2.8 mL, 20 mmol, 4.0 equiv.) and 4- dimethylamino pyridine (61 mg, 0.50 mmol, 0.10 equiv.) were added. After 24 h the reaction mixture was diluted with dichloromethane (100 mL) and washed with 0.5 M HCI (150 mL). The aqueous layer was extracted with dichloromethane (3 chi 50 mL) and the combined organic phases were dried over sodium sulfate, filtered and concentrated under reduced pressure. The resulting residue was purified by silica gel column chromatography, eluting with dichloromethane and ethyl acetate (90: 10 (v/v)) to afford nortropinone (4- biphenyl))sulfonamide 2q (1.12 g, 3.27 mmol, 65percent) as a colorless solid. R = 0.40 (ethyl acetate/dichloromethane, 10:90 (v/v)). (0337) [00179] NMR Spectroscopy: 1H NMR (500 MHz, CDC13, 23 °C, delta): 7.97 (d, J= 8.8 Hz, 2H), 7.74 (d, J= 8.8 Hz, 2H), 7.63 - 7.59 (m, 2H), 7.52 - 7.46 (m, 2H), 7.45 - 7.41 (m, 1H), 4.55 (tt, J= 3.9, 2.1 Hz, 2H), 2.83 (dd, J = 16.4, 4.6 Hz, 2H), 2.48 - 2.27 (m, 2H), 1.84 - 1.74 (m, 2H), 1.66 - 1.59 (m, 2H) ppm. 13C NMR (126 MHz, CDC13, 23°C, delta): delta 206.9, 146.2, 139.1, 138.4, 129.2, 128.8, 127.9 (d, J= 1.6 Hz), 127.4, 56.2, 50.4, 29.5 ppm. HRMS-ESI (m/z) calculated for Ci9Hi9SiN03Na [M+Na]+, 364.0978; found, 364.0981
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