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

• ChemBase ID: 517978
• Molecular Formular: C16H19N3O3S2
• Molecular Mass: 365.47036
• Monoisotopic Mass: 365.08678348
• SMILES: S(=O)(=O)(NCc1nc(cs1)CC)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: CCc1csc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C16H19N3O3S2/c1-2-12-10-23-15(18-12)9-17-24(21,22)14-5-3-4-11(8-14)16(20)19-13-6-7-13/h3-5,8,10,13,17H,2,6-7,9H2,1H3,(H,19,20)
• InChIKey: IGTDYJRCTZBGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6310352
• LogD (pH = 7.4): 1.6298443
• Log P: 1.631172
• Molar Refractivity: 92.6653 cm^3
• Polarizability: 36.11568 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.91
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6