4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-N-propyl-benzenesulfonamide

ID: ALA120183

Chembl Id: CHEMBL120183

PubChem CID: 10861208

Max Phase: Preclinical

Molecular Formula: C18H20N4O2S

Molecular Weight: 356.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(c1ccnn1-c1ccccc1)S(=O)(=O)c1ccc(N)cc1

Standard InChI:  InChI=1S/C18H20N4O2S/c1-2-14-21(25(23,24)17-10-8-15(19)9-11-17)18-12-13-20-22(18)16-6-4-3-5-7-16/h3-13H,2,14,19H2,1H3

Standard InChI Key:  ICXQTQDYWSHSOZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA120183

   4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-N-propyl-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: 356.45

Molecular Weight (Monoisotopic): 356.1307

AlogP: 3.06

#Rotatable Bonds: 6

Polar Surface Area: 81.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.45

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -1.69

References

1. Ha-Duong NT, Dijols S, Marques-Soares C, Minoletti C, Dansette PM, Mansuy D..  (2001)  Synthesis of sulfaphenazole derivatives and their use as inhibitors and tools for comparing the active sites of human liver cytochromes P450 of the 2C subfamily.,  44  (22): [PMID:11606127] [10.1021/jm010861y]

Source

Source(1):

• Scientific Literature