2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide

C22H19F2N3O4S2 — CID 50772625

IUPAC2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)cc2F)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H19F2N3O4S2/c1-26-18-11-17(25-33(29,30)21-9-4-13(23)10-16(21)24)20(12-19(18)27(2)22(26)28)32-15-7-5-14(31-3)6-8-15/h4-12,25H,1-3H3
InChIKeyKUCXIFSYVBYWCP-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.12
Rot. Bonds6

About 2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide

2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (PubChem CID 50772625) has the molecular formula C22H19F2N3O4S2 and a molecular weight of 491.54 g/mol. Its IUPAC name is 2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
PubChem CID50772625
Molecular FormulaC22H19F2N3O4S2
Molecular Weight491.54 g/mol
Exact Mass491.08
IUPAC Name2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)cc2F)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H19F2N3O4S2/c1-26-18-11-17(25-33(29,30)21-9-4-13(23)10-16(21)24)20(12-19(18)27(2)22(26)28)32-15-7-5-14(31-3)6-8-15/h4-12,25H,1-3H3
InChIKeyKUCXIFSYVBYWCP-UHFFFAOYSA-N
XLogP4.12
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50772696
4-acetyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50772722
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide
CID 50772882
1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide
CID 50772884
2,4-difluoro-N-(2-hydroxy-5-methoxyphenyl)benzenesulfonamide
CID 103760220
N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,5-dimethylbenzenesulfonamide
CID 50772929
3-methoxy-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
CID 35397739
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-ethoxybenzenesulfonamide
CID 50773356
2,5-dimethoxy-N-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzenesulfonamide
CID 22433922
N-(4-methoxyphenyl)-1,3,6-trimethyl-2-oxobenzimidazole-5-sulfonamide
CID 53092083
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 50773301
N-(2,4-difluorophenyl)-2,4-difluorobenzenesulfonamide
CID 3312178

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (CID 50772625) is 2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is COc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)cc2F)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The InChIKey is KUCXIFSYVBYWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S2/c1-26-18-11-17(25-33(29,30)21-9-4-13(23)10-16(21)24)20(12-19(18)27(2)22(26)28)32-15-7-5-14(31-3)6-8-15/h4-12,25H,1-3H3.
What are the key properties of 2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide has a molecular weight of 491.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 50772625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).