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

C22H19F2N3O3S2 — CID 50772699

IUPAC3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1F
InChIInChI=1S/C22H19F2N3O3S2/c1-13-4-9-16(10-17(13)24)32(29,30)25-18-11-19-20(27(3)22(28)26(19)2)12-21(18)31-15-7-5-14(23)6-8-15/h4-12,25H,1-3H3
InChIKeyWJCGEBXTMVAGDO-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.42
Rot. Bonds5

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

3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide (PubChem CID 50772699) has the molecular formula C22H19F2N3O3S2 and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide
PubChem CID50772699
Molecular FormulaC22H19F2N3O3S2
Molecular Weight475.54 g/mol
Exact Mass475.08
IUPAC Name3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1F
InChIInChI=1S/C22H19F2N3O3S2/c1-13-4-9-16(10-17(13)24)32(29,30)25-18-11-19-20(27(3)22(28)26(19)2)12-21(18)31-15-7-5-14(23)6-8-15/h4-12,25H,1-3H3
InChIKeyWJCGEBXTMVAGDO-UHFFFAOYSA-N
XLogP4.42
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide (CID 50772699) is 3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(F)cc2)n(C)c(=O)n3C)cc1F.
What is the InChIKey of 3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide?
The InChIKey is WJCGEBXTMVAGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3S2/c1-13-4-9-16(10-17(13)24)32(29,30)25-18-11-19-20(27(3)22(28)26(19)2)12-21(18)31-15-7-5-14(23)6-8-15/h4-12,25H,1-3H3.
What are the key properties of 3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide?
3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide has a molecular weight of 475.54 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 50772699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).