N-(4-Phenoxyphenyl)methanesulfonamide

ID: ALA3983391

Cas Number: 30118-32-2

PubChem CID: 786364

Max Phase: Preclinical

Molecular Formula: C13H13NO3S

Molecular Weight: 263.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)Nc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C13H13NO3S/c1-18(15,16)14-11-7-9-13(10-8-11)17-12-5-3-2-4-6-12/h2-10,14H,1H3

Standard InChI Key:  SWCXTFFDWNHRFR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.8464  -11.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0539  -11.4200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2658  -12.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3346  -11.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574  -10.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706   -9.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838   -8.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888   -9.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4838  -10.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9020   -8.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6152   -9.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3243   -8.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0375   -9.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0375  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3243  -10.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6152  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  2  5  1  0
  4  2  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 12 13  1  0
  9 12  1  0
  5  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3983391

   N-(4-phenoxyphenyl)methanesulfonamide

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: 263.32

Molecular Weight (Monoisotopic): 263.0616

AlogP: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.32

CX Basic pKa: ┄

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.92

Np Likeness Score: -1.19

References

1. Yamada A, Kazui Y, Yoshioka H, Tanatani A, Mori S, Kagechika H, Fujii S..  (2016)  Development of N-(4-Phenoxyphenyl)benzenesulfonamide Derivatives as Novel Nonsteroidal Progesterone Receptor Antagonists.,  7  (12): [PMID:27994732] [10.1021/acsmedchemlett.6b00184]

Source

Source(1):

• Scientific Literature