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

C21H17ClFN3O3S2 — CID 50772905

IUPAC4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(NS(=O)(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C21H17ClFN3O3S2/c1-25-18-11-17(24-31(28,29)16-9-3-13(22)4-10-16)20(12-19(18)26(2)21(25)27)30-15-7-5-14(23)6-8-15/h3-12,24H,1-2H3
InChIKeyWHYDIGJWJPXDPH-UHFFFAOYSA-N
MW477.97 g/mol
LogP4.62
Rot. Bonds5

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

4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (PubChem CID 50772905) has the molecular formula C21H17ClFN3O3S2 and a molecular weight of 477.97 g/mol. Its IUPAC name is 4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
PubChem CID50772905
Molecular FormulaC21H17ClFN3O3S2
Molecular Weight477.97 g/mol
Exact Mass477.04
IUPAC Name4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(NS(=O)(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C21H17ClFN3O3S2/c1-25-18-11-17(24-31(28,29)16-9-3-13(22)4-10-16)20(12-19(18)26(2)21(25)27)30-15-7-5-14(23)6-8-15/h3-12,24H,1-2H3
InChIKeyWHYDIGJWJPXDPH-UHFFFAOYSA-N
XLogP4.62
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(Cyclohexylsulfanyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-fluoro-3-methylbenzene-1-sulfonamide
CID 35397657
N-{1,3-Dimethyl-6-[(4-methylphenyl)sulfanyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-4-fluorobenzene-1-sulfonamide
CID 50772644
N-{6-[(4-Chlorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-2,5-difluorobenzene-1-sulfonamide
CID 50772836
N-{6-[(4-Chlorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-2,4-difluorobenzene-1-sulfonamide
CID 50772860
3-Chloro-N-[1,3-dimethyl-2-oxo-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-fluorobenzene-1-sulfonamide
CID 35397565
N-{6-[(4-Fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}thiophene-2-sulfonamide
CID 50772577
5-Chloro-N-{6-[(4-fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}thiophene-2-sulfonamide
CID 50772578
N-{6-[(4-Chlorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-2-fluorobenzene-1-sulfonamide
CID 50772600
N-{6-[(4-Fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-4-(2-methylpropyl)benzene-1-sulfonamide
CID 50772620
N-{6-[(4-Fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzenesulfonamide
CID 50772621
4-Ethyl-N-{6-[(4-fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzene-1-sulfonamide
CID 50772645
N-{6-[(4-Fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-4-(propan-2-YL)benzene-1-sulfonamide
CID 50772646

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (CID 50772905) is 4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is Cn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(NS(=O)(=O)c3ccc(Cl)cc3)cc21.
What is the InChIKey of 4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The InChIKey is WHYDIGJWJPXDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S2/c1-25-18-11-17(24-31(28,29)16-9-3-13(22)4-10-16)20(12-19(18)26(2)21(25)27)30-15-7-5-14(23)6-8-15/h3-12,24H,1-2H3.
What are the key properties of 4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide has a molecular weight of 477.97 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 50772905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).