3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide

C21H17ClFN3O3S2 — CID 35397565

IUPAC3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccccc3)c(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C21H17ClFN3O3S2/c1-25-18-11-17(24-31(28,29)14-8-9-16(23)15(22)10-14)20(12-19(18)26(2)21(25)27)30-13-6-4-3-5-7-13/h3-12,24H,1-2H3
InChIKeyDKBSRBUTWCOFJB-UHFFFAOYSA-N
MW477.97 g/mol
LogP4.62
Rot. Bonds5

About 3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide

3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide (PubChem CID 35397565) has the molecular formula C21H17ClFN3O3S2 and a molecular weight of 477.97 g/mol. Its IUPAC name is 3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide
PubChem CID35397565
Molecular FormulaC21H17ClFN3O3S2
Molecular Weight477.97 g/mol
Exact Mass477.04
IUPAC Name3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccccc3)c(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C21H17ClFN3O3S2/c1-25-18-11-17(24-31(28,29)14-8-9-16(23)15(22)10-14)20(12-19(18)26(2)21(25)27)30-13-6-4-3-5-7-13/h3-12,24H,1-2H3
InChIKeyDKBSRBUTWCOFJB-UHFFFAOYSA-N
XLogP4.62
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide (CID 35397565) is 3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide is Cn1c(=O)n(C)c2cc(Sc3ccccc3)c(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of 3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide?
The InChIKey is DKBSRBUTWCOFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S2/c1-25-18-11-17(24-31(28,29)14-8-9-16(23)15(22)10-14)20(12-19(18)26(2)21(25)27)30-13-6-4-3-5-7-13/h3-12,24H,1-2H3.
What are the key properties of 3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide?
3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide has a molecular weight of 477.97 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 35397565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).