N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide

C22H26N4O3S — CID 68720192

IUPACN-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide
SMILESCCCCc1ncc(CN)n1Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26N4O3S/c1-2-3-9-21-24-15-19(14-23)26(21)16-17-10-12-20(13-11-17)30(28,29)25-22(27)18-7-5-4-6-8-18/h4-8,10-13,15H,2-3,9,14,16,23H2,1H3,(H,25,27)
InChIKeyVDDKGWANHYBQEI-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.85
Rot. Bonds9

About N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide

N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide (PubChem CID 68720192) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide
PubChem CID68720192
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide
SMILESCCCCc1ncc(CN)n1Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26N4O3S/c1-2-3-9-21-24-15-19(14-23)26(21)16-17-10-12-20(13-11-17)30(28,29)25-22(27)18-7-5-4-6-8-18/h4-8,10-13,15H,2-3,9,14,16,23H2,1H3,(H,25,27)
InChIKeyVDDKGWANHYBQEI-UHFFFAOYSA-N
XLogP2.85
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(benzenesulfonyl)-4-[(2-butylbenzimidazol-1-yl)methyl]benzamide
CID 19806374
2-[[3-[[4-[(2-azidophenyl)sulfonylcarbamoyl]phenyl]methyl]-2-butylimidazol-4-yl]methylamino]benzoic acid
CID 10603443
methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
CID 22400442
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid
CID 22400417
4-[(2-butylbenzimidazol-1-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 19806375
4-[[2-butyl-5-[[4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzenesulfonic acid
CID 87219088
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid
CID 68718342
3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
CID 67753581
N-[2-[4-[(2-butyl-5,6-dimethylimidazo[1,2-b][1,2,4]triazol-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide
CID 19779413
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
CID 141217328
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide?
The IUPAC name of N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide (CID 68720192) is N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide.
What is the SMILES notation for N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide?
The canonical SMILES for N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide is CCCCc1ncc(CN)n1Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide?
The InChIKey is VDDKGWANHYBQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-2-3-9-21-24-15-19(14-23)26(21)16-17-10-12-20(13-11-17)30(28,29)25-22(27)18-7-5-4-6-8-18/h4-8,10-13,15H,2-3,9,14,16,23H2,1H3,(H,25,27).
What are the key properties of N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide?
N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide has a molecular weight of 426.54 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 68720192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).