N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide

C25H34N4O2S — CID 44529758

IUPACN-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc2nc(Nc3ccc(C)cc3)n(C3CCCCC3C)c2c1
InChIInChI=1S/C25H34N4O2S/c1-5-19(4)28-32(30,31)21-14-15-22-24(16-21)29(23-9-7-6-8-18(23)3)25(27-22)26-20-12-10-17(2)11-13-20/h10-16,18-19,23,28H,5-9H2,1-4H3,(H,26,27)
InChIKeyKGSRHUPBMAPIKV-UHFFFAOYSA-N
MW454.64 g/mol
LogP5.92
Rot. Bonds7

About N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide

N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide (PubChem CID 44529758) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide
PubChem CID44529758
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC NameN-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc2nc(Nc3ccc(C)cc3)n(C3CCCCC3C)c2c1
InChIInChI=1S/C25H34N4O2S/c1-5-19(4)28-32(30,31)21-14-15-22-24(16-21)29(23-9-7-6-8-18(23)3)25(27-22)26-20-12-10-17(2)11-13-20/h10-16,18-19,23,28H,5-9H2,1-4H3,(H,26,27)
InChIKeyKGSRHUPBMAPIKV-UHFFFAOYSA-N
XLogP5.92
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-methyl-2-(4-tosylpiperazin-1-yl)-1H-benzo[d]imidazole
CID 16812383
4-[5-Aminomethyl-1-(3-methyl-butyl)-1H-benzoimidazol-2-ylmethyl]-2-cyclopropyl-1,1-dioxo-1,4-dihydro-2H-1lambda6-benzo[1,2,4]thiadiazin-3-one
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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide?
The IUPAC name of N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide (CID 44529758) is N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide.
What is the SMILES notation for N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide?
The canonical SMILES for N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide is CCC(C)NS(=O)(=O)c1ccc2nc(Nc3ccc(C)cc3)n(C3CCCCC3C)c2c1.
What is the InChIKey of N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide?
The InChIKey is KGSRHUPBMAPIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-5-19(4)28-32(30,31)21-14-15-22-24(16-21)29(23-9-7-6-8-18(23)3)25(27-22)26-20-12-10-17(2)11-13-20/h10-16,18-19,23,28H,5-9H2,1-4H3,(H,26,27).
What are the key properties of N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide?
N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide has a molecular weight of 454.64 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(4-methylanilino)-3-(2-methylcyclohexyl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 44529758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).