SID24789871

ID: ALA1998701

Chembl Id: CHEMBL1998701

Cas Number: 1667723-82-1

PubChem CID: 9569840

Max Phase: Preclinical

Molecular Formula: C14H14N2O2S

Molecular Weight: 274.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\NS(=O)(=O)c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C14H14N2O2S/c1-12(13-8-4-2-5-9-13)15-16-19(17,18)14-10-6-3-7-11-14/h2-11,16H,1H3/b15-12+

Standard InChI Key:  WXWKWIKTRTXOIW-NTCAYCPXSA-N

Alternative Forms

1. Parent:

   

   ALA1998701

   N'-(1-phenylethylidene)benzenesulfonohydrazide

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: 274.35

Molecular Weight (Monoisotopic): 274.0776

AlogP: 2.39

#Rotatable Bonds: 4

Polar Surface Area: 58.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.60

CX Basic pKa: 0.08

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -1.32

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays