N-(biphenyl-4-ylmethyl)-N-(2-chloro-4-fluorobenzyl)benzenesulfonamide

ID: ALA1090569

PubChem CID: 46202603

Max Phase: Preclinical

Molecular Formula: C26H21ClFNO2S

Molecular Weight: 465.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1ccccc1)N(Cc1ccc(-c2ccccc2)cc1)Cc1ccc(F)cc1Cl

Standard InChI:  InChI=1S/C26H21ClFNO2S/c27-26-17-24(28)16-15-23(26)19-29(32(30,31)25-9-5-2-6-10-25)18-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-17H,18-19H2

Standard InChI Key:  INHFGMLOZMSHPE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   11.6228   -9.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9048   -8.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6219   -6.5367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1750   -4.0668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1090569

   N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-phenylphenyl)methyl]benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 465.98

Molecular Weight (Monoisotopic): 465.0966

AlogP: 6.54

#Rotatable Bonds: 7

Polar Surface Area: 37.38

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.87

CX LogD: 6.87

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -1.59

References

1. Zuercher WJ, Buckholz RG, Campobasso N, Collins JL, Galardi CM, Gampe RT, Hyatt SM, Merrihew SL, Moore JT, Oplinger JA, Reid PR, Spearing PK, Stanley TB, Stewart EL, Willson TM..  (2010)  Discovery of tertiary sulfonamides as potent liver X receptor antagonists.,  53  (8): [PMID:20345102] [10.1021/jm901797p]

Source

Source(1):

• Scientific Literature