N-(3-aminopropyl)-3-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 707101
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: S(=O)(=O)(NC(c1nc(sc1)C)C)c1cc(C(=O)NCCCN)ccc1
• Canonical SMILES: NCCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C16H22N4O3S2/c1-11(15-10-24-12(2)19-15)20-25(22,23)14-6-3-5-13(9-14)16(21)18-8-4-7-17/h3,5-6,9-11,20H,4,7-8,17H2,1-2H3,(H,18,21)
• InChIKey: IGASUSANJJXIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-3-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(3-aminopropyl)-3-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-(3-aminopropyl)-3-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.114594
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7099714
• LogD (pH = 7.4): -1.9518465
• Log P: -0.17952466
• Molar Refractivity: 98.1363 cm^3
• Polarizability: 38.35875 Å^3
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.67
• LOG S: -2.56
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 7