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

C21H17ClFN3O3S2 — CID 50772696

IUPAC2-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)c3ccccc3Cl)cc21
InChIInChI=1S/C21H17ClFN3O3S2/c1-25-17-11-16(24-31(28,29)20-6-4-3-5-15(20)22)19(12-18(17)26(2)21(25)27)30-14-9-7-13(23)8-10-14/h3-12,24H,1-2H3
InChIKeyQQYNRDIXADYEAY-UHFFFAOYSA-N
MW477.97 g/mol
LogP4.62
Rot. Bonds5

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

2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (PubChem CID 50772696) has the molecular formula C21H17ClFN3O3S2 and a molecular weight of 477.97 g/mol. Its IUPAC name is 2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
PubChem CID50772696
Molecular FormulaC21H17ClFN3O3S2
Molecular Weight477.97 g/mol
Exact Mass477.04
IUPAC Name2-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)c3ccccc3Cl)cc21
InChIInChI=1S/C21H17ClFN3O3S2/c1-25-17-11-16(24-31(28,29)20-6-4-3-5-15(20)22)19(12-18(17)26(2)21(25)27)30-14-9-7-13(23)8-10-14/h3-12,24H,1-2H3
InChIKeyQQYNRDIXADYEAY-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

2,4-difluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50772625
4-acetyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50772722
1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide
CID 50772884
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 50773301
N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,5-dimethylbenzenesulfonamide
CID 50772929
N-[6-(2-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1H-imidazole-5-sulfonamide
CID 46297977
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-methoxybenzenesulfonamide
CID 50772882
2-chloro-N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]benzamide
CID 50773210
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-4-ethoxybenzenesulfonamide
CID 50773356
N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 50772695
2-chloro-N-[6-(4-fluorophenyl)sulfonyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
CID 50824286
4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
CID 35397459

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide (CID 50772696) is 2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-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)c3ccccc3Cl)cc21.
What is the InChIKey of 2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
The InChIKey is QQYNRDIXADYEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S2/c1-25-17-11-16(24-31(28,29)20-6-4-3-5-15(20)22)19(12-18(17)26(2)21(25)27)30-14-9-7-13(23)8-10-14/h3-12,24H,1-2H3.
What are the key properties of 2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide?
2-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 2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 50772696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).