N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide

C22H26FN3O3S2 — CID 35397657

IUPACN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)ccc1F
InChIInChI=1S/C22H26FN3O3S2/c1-14-11-16(9-10-17(14)23)31(28,29)24-18-12-19-20(26(3)22(27)25(19)2)13-21(18)30-15-7-5-4-6-8-15/h9-13,15,24H,4-8H2,1-3H3
InChIKeyIHSOLSOOYKWYBK-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.55
Rot. Bonds5

About N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide

N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 35397657) has the molecular formula C22H26FN3O3S2 and a molecular weight of 463.60 g/mol. Its IUPAC name is N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide
PubChem CID35397657
Molecular FormulaC22H26FN3O3S2
Molecular Weight463.60 g/mol
Exact Mass463.14
IUPAC NameN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)ccc1F
InChIInChI=1S/C22H26FN3O3S2/c1-14-11-16(9-10-17(14)23)31(28,29)24-18-12-19-20(26(3)22(27)25(19)2)13-21(18)30-15-7-5-4-6-8-15/h9-13,15,24H,4-8H2,1-3H3
InChIKeyIHSOLSOOYKWYBK-UHFFFAOYSA-N
XLogP4.55
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-fluorophenyl)methanesulfonamide
CID 72130734
4-Fluoro-3-methyl-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL)benzene-1-sulfonamide
CID 20962001
N-[1,3-Dimethyl-2-oxo-6-(piperidin-1-YL)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-fluoro-3-methylbenzene-1-sulfonamide
CID 22433218
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

Frequently Asked Questions

What is the IUPAC name of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide (CID 35397657) is N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)ccc1F.
What is the InChIKey of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is IHSOLSOOYKWYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S2/c1-14-11-16(9-10-17(14)23)31(28,29)24-18-12-19-20(26(3)22(27)25(19)2)13-21(18)30-15-7-5-4-6-8-15/h9-13,15,24H,4-8H2,1-3H3.
What are the key properties of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide?
N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 35397657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).