3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-{[(3-methylphenyl)methyl]amino}benzamide

• ChemBase ID: 594580
• Molecular Formular: C23H29N5O3S
• Molecular Mass: 455.57306
• Monoisotopic Mass: 455.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C23H29N5O3S/c1-18-6-4-7-19(12-18)16-26-21-13-20(14-22(15-21)32(30,31)27(2)3)23(29)25-8-5-10-28-11-9-24-17-28/h4,6-7,9,11-15,17,26H,5,8,10,16H2,1-3H3,(H,25,29)
• InChIKey: ZYJVBGNYLNIHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-{[(3-methylphenyl)methyl]amino}benzamide
• IUPAC Traditional name: 3-(dimethylsulfamoyl)-N-[3-(imidazol-1-yl)propyl]-5-{[(3-methylphenyl)methyl]amino}benzamide
• Synonyms: 3-[(dimethylamino)sulfonyl]-N-[3-(1H-imidazol-1-yl)propyl]-5-[(3-methylbenzyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.130303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2455784
• LogD (pH = 7.4): 1.7098378
• Log P: 1.7785044
• Molar Refractivity: 128.6379 cm^3
• Polarizability: 48.395668 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.53
• LOG S: -6.36
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9