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

C22H27N3O4S2 — CID 35397650

IUPACN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H27N3O4S2/c1-24-19-13-18(23-31(27,28)17-11-9-15(29-3)10-12-17)21(14-20(19)25(2)22(24)26)30-16-7-5-4-6-8-16/h9-14,16,23H,4-8H2,1-3H3
InChIKeyWRZTYEHGVQZLPD-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.11
Rot. Bonds6

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

N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide (PubChem CID 35397650) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide
PubChem CID35397650
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC NameN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H27N3O4S2/c1-24-19-13-18(23-31(27,28)17-11-9-15(29-3)10-12-17)21(14-20(19)25(2)22(24)26)30-16-7-5-4-6-8-16/h9-14,16,23H,4-8H2,1-3H3
InChIKeyWRZTYEHGVQZLPD-UHFFFAOYSA-N
XLogP4.11
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide (CID 35397650) is N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide?
The InChIKey is WRZTYEHGVQZLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-24-19-13-18(23-31(27,28)17-11-9-15(29-3)10-12-17)21(14-20(19)25(2)22(24)26)30-16-7-5-4-6-8-16/h9-14,16,23H,4-8H2,1-3H3.
What are the key properties of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide?
N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide has a molecular weight of 461.61 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 35397650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).