4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide

C25H34N4O2S — CID 11408421

IUPAC4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C25H34N4O2S/c1-25(2,3)24-27-22-16-20(28(4)32(30,31)21-13-10-19(26)11-14-21)12-15-23(22)29(24)17-18-8-6-5-7-9-18/h10-16,18H,5-9,17,26H2,1-4H3
InChIKeyGYFOYBGDJDDJLL-UHFFFAOYSA-N
MW454.64 g/mol
LogP5.32
Rot. Bonds5

About 4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide

4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide (PubChem CID 11408421) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is 4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
PubChem CID11408421
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C25H34N4O2S/c1-25(2,3)24-27-22-16-20(28(4)32(30,31)21-13-10-19(26)11-14-21)12-15-23(22)29(24)17-18-8-6-5-7-9-18/h10-16,18H,5-9,17,26H2,1-4H3
InChIKeyGYFOYBGDJDDJLL-UHFFFAOYSA-N
XLogP5.32
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide (CID 11408421) is 4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide is CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is GYFOYBGDJDDJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-25(2,3)24-27-22-16-20(28(4)32(30,31)21-13-10-19(26)11-14-21)12-15-23(22)29(24)17-18-8-6-5-7-9-18/h10-16,18H,5-9,17,26H2,1-4H3.
What are the key properties of 4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide?
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 454.64 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 11408421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).