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

C22H20FN3O3S2 — CID 50772644

IUPACN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide
SMILESCc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)cc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H20FN3O3S2/c1-14-4-8-16(9-5-14)30-21-13-20-19(25(2)22(27)26(20)3)12-18(21)24-31(28,29)17-10-6-15(23)7-11-17/h4-13,24H,1-3H3
InChIKeyZELCURJBCROBGR-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.28
Rot. Bonds5

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

N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide (PubChem CID 50772644) has the molecular formula C22H20FN3O3S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide
PubChem CID50772644
Molecular FormulaC22H20FN3O3S2
Molecular Weight457.55 g/mol
Exact Mass457.09
IUPAC NameN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide
SMILESCc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)cc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H20FN3O3S2/c1-14-4-8-16(9-5-14)30-21-13-20-19(25(2)22(27)26(20)3)12-18(21)24-31(28,29)17-10-6-15(23)7-11-17/h4-13,24H,1-3H3
InChIKeyZELCURJBCROBGR-UHFFFAOYSA-N
XLogP4.28
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-fluorophenyl)methyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 39886481
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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide (CID 50772644) is N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide is Cc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)cc2)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide?
The InChIKey is ZELCURJBCROBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S2/c1-14-4-8-16(9-5-14)30-21-13-20-19(25(2)22(27)26(20)3)12-18(21)24-31(28,29)17-10-6-15(23)7-11-17/h4-13,24H,1-3H3.
What are the key properties of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide?
N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzenesulfonamide has a molecular weight of 457.55 g/mol, XLogP of 4.28, 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]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 50772644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).