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

C22H19ClFN3O3S2 — CID 50772884

IUPAC1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(NS(=O)(=O)Cc3ccc(Cl)cc3)cc21
InChIInChI=1S/C22H19ClFN3O3S2/c1-26-19-11-18(25-32(29,30)13-14-3-5-15(23)6-4-14)21(12-20(19)27(2)22(26)28)31-17-9-7-16(24)8-10-17/h3-12,25H,13H2,1-2H3
InChIKeyJKLKILURKZWFAH-UHFFFAOYSA-N
MW492.00 g/mol
LogP4.76
Rot. Bonds6

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

1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide (PubChem CID 50772884) has the molecular formula C22H19ClFN3O3S2 and a molecular weight of 492.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide
PubChem CID50772884
Molecular FormulaC22H19ClFN3O3S2
Molecular Weight492.00 g/mol
Exact Mass491.05
IUPAC Name1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(NS(=O)(=O)Cc3ccc(Cl)cc3)cc21
InChIInChI=1S/C22H19ClFN3O3S2/c1-26-19-11-18(25-32(29,30)13-14-3-5-15(23)6-4-14)21(12-20(19)27(2)22(26)28)31-17-9-7-16(24)8-10-17/h3-12,25H,13H2,1-2H3
InChIKeyJKLKILURKZWFAH-UHFFFAOYSA-N
XLogP4.76
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 54.76
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
N-{6-[(4-fluorophenyl)thio]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}indane-5-sulfonamide
CID 50772861
4-Chloro-N-{6-[(4-fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzene-1-sulfonamide
CID 50772905
2-(2-Chlorophenyl)-N-[6-(4-fluorobenzenesulfonyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]acetamide
CID 50824193
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
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
4-Cyano-N-{6-[(4-fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzene-1-sulfonamide
CID 50772581
3-Cyano-N-{6-[(4-fluorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzene-1-sulfonamide
CID 50772597
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide (CID 50772884) is 1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide is Cn1c(=O)n(C)c2cc(Sc3ccc(F)cc3)c(NS(=O)(=O)Cc3ccc(Cl)cc3)cc21.
What is the InChIKey of 1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide?
The InChIKey is JKLKILURKZWFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S2/c1-26-19-11-18(25-32(29,30)13-14-3-5-15(23)6-4-14)21(12-20(19)27(2)22(26)28)31-17-9-7-16(24)8-10-17/h3-12,25H,13H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide?
1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide has a molecular weight of 492.00 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide is sourced from PubChem (CID 50772884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).