N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide

C23H22FN3O3S2 — CID 50772751

IUPACN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(C)c(F)c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H22FN3O3S2/c1-14-5-8-16(9-6-14)31-22-13-21-20(26(3)23(28)27(21)4)12-19(22)25-32(29,30)17-10-7-15(2)18(24)11-17/h5-13,25H,1-4H3
InChIKeyGXYMXPUMDBJGNN-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.58
Rot. Bonds5

About N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide

N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 50772751) has the molecular formula C23H22FN3O3S2 and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide
PubChem CID50772751
Molecular FormulaC23H22FN3O3S2
Molecular Weight471.58 g/mol
Exact Mass471.11
IUPAC NameN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(C)c(F)c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H22FN3O3S2/c1-14-5-8-16(9-6-14)31-22-13-21-20(26(3)23(28)27(21)4)12-19(22)25-32(29,30)17-10-7-15(2)18(24)11-17/h5-13,25H,1-4H3
InChIKeyGXYMXPUMDBJGNN-UHFFFAOYSA-N
XLogP4.58
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide (CID 50772751) is N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(C)c(F)c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is GXYMXPUMDBJGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S2/c1-14-5-8-16(9-6-14)31-22-13-21-20(26(3)23(28)27(21)4)12-19(22)25-32(29,30)17-10-7-15(2)18(24)11-17/h5-13,25H,1-4H3.
What are the key properties of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide?
N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 471.58 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 50772751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).