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

C22H20FN3O4S2 — CID 50772601

IUPAC3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2cccc(F)c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H20FN3O4S2/c1-25-19-12-18(24-32(28,29)17-6-4-5-14(23)11-17)21(13-20(19)26(2)22(25)27)31-16-9-7-15(30-3)8-10-16/h4-13,24H,1-3H3
InChIKeyKWJZWLHAQUROFF-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.98
Rot. Bonds6

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

3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (PubChem CID 50772601) has the molecular formula C22H20FN3O4S2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
PubChem CID50772601
Molecular FormulaC22H20FN3O4S2
Molecular Weight473.55 g/mol
Exact Mass473.09
IUPAC Name3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2cccc(F)c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H20FN3O4S2/c1-25-19-12-18(24-32(28,29)17-6-4-5-14(23)11-17)21(13-20(19)26(2)22(25)27)31-16-9-7-15(30-3)8-10-16/h4-13,24H,1-3H3
InChIKeyKWJZWLHAQUROFF-UHFFFAOYSA-N
XLogP3.98
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (CID 50772601) is 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is COc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2cccc(F)c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The InChIKey is KWJZWLHAQUROFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S2/c1-25-19-12-18(24-32(28,29)17-6-4-5-14(23)11-17)21(13-20(19)26(2)22(25)27)31-16-9-7-15(30-3)8-10-16/h4-13,24H,1-3H3.
What are the key properties of 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide has a molecular weight of 473.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 50772601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).