N-(3-(Hydroxymethyl)phenyl)biphenyl-4-sulfonamide

ID: ALA2322484

PubChem CID: 25098358

Max Phase: Preclinical

Molecular Formula: C19H17NO3S

Molecular Weight: 339.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cccc(CO)c1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C19H17NO3S/c21-14-15-5-4-8-18(13-15)20-24(22,23)19-11-9-17(10-12-19)16-6-2-1-3-7-16/h1-13,20-21H,14H2

Standard InChI Key:  QISRVSILAPJTBL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.5464   -3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -2.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332   -2.7553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426   -3.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287   -1.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7386   -2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598   -3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647   -4.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4811   -4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8898   -3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760   -2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6610   -2.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814   -2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6985   -2.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3  7  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 21 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2322484

   N-[3-(hydroxymethyl)phenyl]-4-phenylbenzenesulfonamide

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: 339.42

Molecular Weight (Monoisotopic): 339.0929

AlogP: 3.65

#Rotatable Bonds: 5

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.84

CX Basic pKa: ┄

CX LogP: 3.34

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.97

References

1. Greig IR, Coste E, Ralston SH, van 't Hof RJ..  (2013)  Development of triarylsulfonamides as novel anti-inflammatory agents.,  23  (3): [PMID:23265887] [10.1016/j.bmcl.2012.11.067]

Source

Source(1):

• Scientific Literature