N-(3-iodopheny1)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

ID: ALA4790733

Chembl Id: CHEMBL4790733

PubChem CID: 35971821

Max Phase: Preclinical

Molecular Formula: C16H15IN2O3S

Molecular Weight: 442.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1

Standard InChI:  InChI=1S/C16H15IN2O3S/c17-12-3-1-4-13(11-12)18-23(21,22)15-8-6-14(7-9-15)19-10-2-5-16(19)20/h1,3-4,6-9,11,18H,2,5,10H2

Standard InChI Key:  ARXWBRSNZLEMFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4790733

   N-(3-iodophenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 442.28

Molecular Weight (Monoisotopic): 441.9848

AlogP: 3.22

#Rotatable Bonds: 4

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.84

CX Basic pKa: ┄

CX LogP: 2.72

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -2.13

References

1. Gagné-Boulet M,Bouzriba C,Chavez Alvarez AC,Fortin S.  (2021)  Phenyl 4-(2-oxopyrrolidin-1-yl)benzenesulfonates and phenyl 4-(2-oxopyrrolidin-1-yl)benzenesulfonamides as new antimicrotubule agents targeting the colchicine-binding site.,  213  [PMID:33472119] [10.1016/j.ejmech.2020.113136]

Source

Source(1):

• Scientific Literature