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

C23H22FN3O4S2 — CID 50772650

IUPAC5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2cc(F)ccc2C)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H22FN3O4S2/c1-14-5-6-15(24)11-22(14)33(29,30)25-18-12-19-20(27(3)23(28)26(19)2)13-21(18)32-17-9-7-16(31-4)8-10-17/h5-13,25H,1-4H3
InChIKeyABLBDWQRLJHOSE-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.29
Rot. Bonds6

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

5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide (PubChem CID 50772650) has the molecular formula C23H22FN3O4S2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide
PubChem CID50772650
Molecular FormulaC23H22FN3O4S2
Molecular Weight487.58 g/mol
Exact Mass487.10
IUPAC Name5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2cc(F)ccc2C)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H22FN3O4S2/c1-14-5-6-15(24)11-22(14)33(29,30)25-18-12-19-20(27(3)23(28)26(19)2)13-21(18)32-17-9-7-16(31-4)8-10-17/h5-13,25H,1-4H3
InChIKeyABLBDWQRLJHOSE-UHFFFAOYSA-N
XLogP4.29
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide (CID 50772650) is 5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide is COc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2cc(F)ccc2C)n(C)c(=O)n3C)cc1.
What is the InChIKey of 5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is ABLBDWQRLJHOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S2/c1-14-5-6-15(24)11-22(14)33(29,30)25-18-12-19-20(27(3)23(28)26(19)2)13-21(18)32-17-9-7-16(31-4)8-10-17/h5-13,25H,1-4H3.
What are the key properties of 5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide?
5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 487.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 50772650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).