N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide

C21H16ClF2N3O3S2 — CID 50772860

IUPACN-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NS(=O)(=O)c3ccc(F)cc3F)cc21
InChIInChI=1S/C21H16ClF2N3O3S2/c1-26-17-10-16(25-32(29,30)20-8-5-13(23)9-15(20)24)19(11-18(17)27(2)21(26)28)31-14-6-3-12(22)4-7-14/h3-11,25H,1-2H3
InChIKeyQNUKDNBGOZWLJE-UHFFFAOYSA-N
MW495.96 g/mol
LogP4.76
Rot. Bonds5

About N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide

N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 50772860) has the molecular formula C21H16ClF2N3O3S2 and a molecular weight of 495.96 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide
PubChem CID50772860
Molecular FormulaC21H16ClF2N3O3S2
Molecular Weight495.96 g/mol
Exact Mass495.03
IUPAC NameN-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NS(=O)(=O)c3ccc(F)cc3F)cc21
InChIInChI=1S/C21H16ClF2N3O3S2/c1-26-17-10-16(25-32(29,30)20-8-5-13(23)9-15(20)24)19(11-18(17)27(2)21(26)28)31-14-6-3-12(22)4-7-14/h3-11,25H,1-2H3
InChIKeyQNUKDNBGOZWLJE-UHFFFAOYSA-N
XLogP4.76
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide 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 N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide (CID 50772860) is N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide is Cn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NS(=O)(=O)c3ccc(F)cc3F)cc21.
What is the InChIKey of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide?
The InChIKey is QNUKDNBGOZWLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O3S2/c1-26-17-10-16(25-32(29,30)20-8-5-13(23)9-15(20)24)19(11-18(17)27(2)21(26)28)31-14-6-3-12(22)4-7-14/h3-11,25H,1-2H3.
What are the key properties of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide?
N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 495.96 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 50772860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).