SID14740444

ID: ALA1604351

PubChem CID: 806277

Max Phase: Preclinical

Molecular Formula: C11H18N2O4S2

Molecular Weight: 306.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1

Standard InChI:  InChI=1S/C11H18N2O4S2/c1-11(2,3)13-19(16,17)10-7-5-9(6-8-10)12-18(4,14)15/h5-8,12-13H,1-4H3

Standard InChI Key:  OVZMSASFTYVNQT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0679   -1.4903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    2.2222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -1.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -1.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    2.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    2.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -2.3153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    1.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -3.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  7  1  0
  1  9  1  0
  2  5  2  0
  2  6  2  0
  2  8  1  0
  2 19  1  0
  7 13  1  0
  8 10  1  0
  9 11  2  0
  9 12  1  0
 10 14  2  0
 10 15  1  0
 11 14  1  0
 12 15  2  0
 13 16  1  0
 13 17  1  0
 13 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604351

   N-(tert-butyl)-4-[(methylsulfonyl)amino]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: 306.41

Molecular Weight (Monoisotopic): 306.0708

AlogP: 1.13

#Rotatable Bonds: 4

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.22

CX Basic pKa: ┄

CX LogP: 0.23

CX LogD: 0.18

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -1.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays