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

C23H22FN3O4S2 — CID 50772725

IUPAC3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(C)c(F)c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H22FN3O4S2/c1-14-5-10-17(11-18(14)24)33(29,30)25-19-12-20-21(27(3)23(28)26(20)2)13-22(19)32-16-8-6-15(31-4)7-9-16/h5-13,25H,1-4H3
InChIKeyPJDOMQDKIYJGEO-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.29
Rot. Bonds6

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

3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide (PubChem CID 50772725) has the molecular formula C23H22FN3O4S2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide
PubChem CID50772725
Molecular FormulaC23H22FN3O4S2
Molecular Weight487.58 g/mol
Exact Mass487.10
IUPAC Name3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(C)c(F)c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H22FN3O4S2/c1-14-5-10-17(11-18(14)24)33(29,30)25-19-12-20-21(27(3)23(28)26(20)2)13-22(19)32-16-8-6-15(31-4)7-9-16/h5-13,25H,1-4H3
InChIKeyPJDOMQDKIYJGEO-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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Related Compounds

N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 6494053
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3-fluoro-4-methoxybenzenesulfonamide
CID 6501570
N-[6-(benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-4-methoxybenzenesulfonamide
CID 15990163
2-Fluoro-N-{6-[(4-methoxyphenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzamide
CID 35397741
N-[6-(4-Fluorobenzenesulfonyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-2-(2-methylphenoxy)acetamide
CID 50824356
N-[6-(Cyclohexylsulfanyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-methoxybenzene-1-sulfonamide
CID 35397650
5-({[4-Methoxy-3-(trifluoromethyl)phenyl]sulfonyl}amino)-1,3-dimethyl-3-hydrob enzimidazol-2-one
CID 17234120
3-Fluoro-N-{6-[(4-methoxyphenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzamide
CID 35397447
4-Fluoro-N-{6-[(4-methoxyphenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzamide
CID 35397731
N-{6-[(4-Fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-4-methoxybenzene-1-sulfonamide
CID 50772598
3-Fluoro-N-{6-[(4-methoxyphenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzene-1-sulfonamide
CID 50772601
3,4-Difluoro-N-{6-[(4-methoxyphenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzene-1-sulfonamide
CID 50772602

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide (CID 50772725) is 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide is COc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(C)c(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]-4-methylbenzenesulfonamide?
The InChIKey is PJDOMQDKIYJGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S2/c1-14-5-10-17(11-18(14)24)33(29,30)25-19-12-20-21(27(3)23(28)26(20)2)13-22(19)32-16-8-6-15(31-4)7-9-16/h5-13,25H,1-4H3.
What are the key properties of 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide?
3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-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 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 50772725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).