2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide

C23H23N5O3S — CID 18400072

IUPAC2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide
SMILESCCCCc1nc(OC)c(C#N)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC#N)cc1
InChIInChI=1S/C23H23N5O3S/c1-3-4-9-22-27-23(31-2)20(14-24)28(22)15-17-10-12-18(13-11-17)19-7-5-6-8-21(19)32(29,30)26-16-25/h5-8,10-13,26H,3-4,9,15H2,1-2H3
InChIKeyHMHGQNAKOFKHKI-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.58
Rot. Bonds9

About 2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide

2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide (PubChem CID 18400072) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide
PubChem CID18400072
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide
SMILESCCCCc1nc(OC)c(C#N)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC#N)cc1
InChIInChI=1S/C23H23N5O3S/c1-3-4-9-22-27-23(31-2)20(14-24)28(22)15-17-10-12-18(13-11-17)19-7-5-6-8-21(19)32(29,30)26-16-25/h5-8,10-13,26H,3-4,9,15H2,1-2H3
InChIKeyHMHGQNAKOFKHKI-UHFFFAOYSA-N
XLogP3.58
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-cyano-2-(4-ethylphenyl)benzenesulfonamide
CID 18719905
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955
N-tert-butyl-2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzenesulfonamide
CID 10529180
tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate
CID 19036156
2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19036160
2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile
CID 19036161
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756298
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid
CID 68718342
N-[2-[4-[(2-butyl-5,6-dimethylimidazo[1,2-b][1,2,4]triazol-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide
CID 19779413
methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate
CID 10483924
2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylsulfanylimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 10095057

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide?
The IUPAC name of 2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide (CID 18400072) is 2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide.
What is the SMILES notation for 2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide?
The canonical SMILES for 2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide is CCCCc1nc(OC)c(C#N)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC#N)cc1.
What is the InChIKey of 2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide?
The InChIKey is HMHGQNAKOFKHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-3-4-9-22-27-23(31-2)20(14-24)28(22)15-17-10-12-18(13-11-17)19-7-5-6-8-21(19)32(29,30)26-16-25/h5-8,10-13,26H,3-4,9,15H2,1-2H3.
What are the key properties of 2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide?
2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide has a molecular weight of 449.54 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-5-cyano-4-methoxyimidazol-1-yl)methyl]phenyl]-N-cyanobenzenesulfonamide is sourced from PubChem (CID 18400072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).