4-Ethyl-N-(4-hydroxyphenyl)benzenesulfonamide

ID: ALA3360256

Cas Number: 92248-71-0

PubChem CID: 846949

Max Phase: Preclinical

Molecular Formula: C14H15NO3S

Molecular Weight: 277.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C14H15NO3S/c1-2-11-3-9-14(10-4-11)19(17,18)15-12-5-7-13(16)8-6-12/h3-10,15-16H,2H2,1H3

Standard InChI Key:  IERBZJSXDFMRQN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.4266   -2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393   -3.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2477   -2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336   -3.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490   -3.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2567   -3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237   -3.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -3.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7225   -4.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4378   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1402   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9631   -3.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6703   -3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6707   -2.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9581   -2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2537   -2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0177   -4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071   -4.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779   -2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  4  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
  9 17  1  0
 17 18  1  0
 14 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3360256

   4-ethyl-N-(4-hydroxyphenyl)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: 277.35

Molecular Weight (Monoisotopic): 277.0773

AlogP: 2.76

#Rotatable Bonds: 4

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: 8.22

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -1.18

References

1. Jung HJ, Cho M, Kim Y, Han G, Kwon HJ..  (2014)  Development of a novel class of mitochondrial ubiquinol-cytochrome c reductase binding protein (UQCRB) modulators as promising antiangiogenic leads.,  57  (19): [PMID:25244355] [10.1021/jm500863j]

Source

Source(1):

• Scientific Literature