3-{[3-(2-amino-1,3-thiazol-4-yl)propyl]sulfamoyl}-N-cyclopropylbenzamide

• ChemBase ID: 693229
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNS(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C16H20N4O3S2/c17-16-20-13(10-24-16)4-2-8-18-25(22,23)14-5-1-3-11(9-14)15(21)19-12-6-7-12/h1,3,5,9-10,12,18H,2,4,6-8H2,(H2,17,20)(H,19,21)
• InChIKey: MSQKHUMBNVTPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.883949
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1262761
• LogD (pH = 7.4): 1.186463
• Log P: 1.1885693
• Molar Refractivity: 97.2258 cm^3
• Polarizability: 37.347446 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: 4
• H Donor: 3
• Log P: 1.17
• LOG S: -2.97
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 7