1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide

C23H28N4O2S2 — CID 60543594

IUPAC1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(SC(C#N)Cc2ccc(C)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H28N4O2S2/c1-5-6-13-27-22-12-11-20(31(28,29)26(3)4)15-21(22)25-23(27)30-19(16-24)14-18-9-7-17(2)8-10-18/h7-12,15,19H,5-6,13-14H2,1-4H3
InChIKeyOHLQDJUHUYIREG-UHFFFAOYSA-N
MW456.64 g/mol
LogP4.62
Rot. Bonds9

About 1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide

1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 60543594) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID60543594
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC Name1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(SC(C#N)Cc2ccc(C)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H28N4O2S2/c1-5-6-13-27-22-12-11-20(31(28,29)26(3)4)15-21(22)25-23(27)30-19(16-24)14-18-9-7-17(2)8-10-18/h7-12,15,19H,5-6,13-14H2,1-4H3
InChIKeyOHLQDJUHUYIREG-UHFFFAOYSA-N
XLogP4.62
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide (CID 60543594) is 1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide is CCCCn1c(SC(C#N)Cc2ccc(C)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is OHLQDJUHUYIREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-5-6-13-27-22-12-11-20(31(28,29)26(3)4)15-21(22)25-23(27)30-19(16-24)14-18-9-7-17(2)8-10-18/h7-12,15,19H,5-6,13-14H2,1-4H3.
What are the key properties of 1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide?
1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 456.64 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 60543594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).