N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide

C22H19F2N3O3S2 — CID 50772701

IUPACN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide
SMILESCc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)c(F)c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H19F2N3O3S2/c1-13-4-6-14(7-5-13)31-21-12-20-19(26(2)22(28)27(20)3)11-18(21)25-32(29,30)15-8-9-16(23)17(24)10-15/h4-12,25H,1-3H3
InChIKeyMCCNXSUUWQOVFJ-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.42
Rot. Bonds5

About N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide

N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 50772701) has the molecular formula C22H19F2N3O3S2 and a molecular weight of 475.54 g/mol. Its IUPAC name is N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide
PubChem CID50772701
Molecular FormulaC22H19F2N3O3S2
Molecular Weight475.54 g/mol
Exact Mass475.08
IUPAC NameN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide
SMILESCc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)c(F)c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H19F2N3O3S2/c1-13-4-6-14(7-5-13)31-21-12-20-19(26(2)22(28)27(20)3)11-18(21)25-32(29,30)15-8-9-16(23)17(24)10-15/h4-12,25H,1-3H3
InChIKeyMCCNXSUUWQOVFJ-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

Analyze N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylbenzenesulfonamide
CID 2972934
N-(1,3-dimethyl-2-oxo-5-benzimidazolyl)-4-fluoro-3-methylbenzenesulfonamide
CID 3918464
N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-fluorobenzene-1-sulfonamide
CID 15990286
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 49190366
4-cyclohexyl-N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide
CID 2226360
N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-methylbenzene-1-sulfonamide
CID 15990231
N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-fluoro-3-methylbenzene-1-sulfonamide
CID 15990284
N-(4-fluoro-2-methylphenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 49368778
N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 53000271
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-ethylbenzenesulfonamide
CID 22432659
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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide (CID 50772701) is N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide is Cc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)c(F)c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is MCCNXSUUWQOVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3S2/c1-13-4-6-14(7-5-13)31-21-12-20-19(26(2)22(28)27(20)3)11-18(21)25-32(29,30)15-8-9-16(23)17(24)10-15/h4-12,25H,1-3H3.
What are the key properties of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide?
N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide 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 N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 50772701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).