N-[(2S)-1-methoxypropan-2-yl]-3-[methyl(thian-4-yl)sulfamoyl]benzamide

• ChemBase ID: 449800
• Molecular Formular: C17H26N2O4S2
• Molecular Mass: 386.52934
• Monoisotopic Mass: 386.13339932
• SMILES: S(=O)(=O)(N(C1CCSCC1)C)c1cc(C(=O)N[C@H](COC)C)ccc1
• Canonical SMILES: COC[C@@H](NC(=O)c1cccc(c1)S(=O)(=O)N(C1CCSCC1)C)C
• InChI: InChI=1S/C17H26N2O4S2/c1-13(12-23-3)18-17(20)14-5-4-6-16(11-14)25(21,22)19(2)15-7-9-24-10-8-15/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,18,20)/t13-/m0/s1
• InChIKey: CYDPGUKOUKCDMM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-methoxypropan-2-yl]-3-[methyl(thian-4-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(2S)-1-methoxypropan-2-yl]-3-[methyl(thian-4-yl)sulfamoyl]benzamide
• Synonyms: N-[(1S)-2-methoxy-1-methylethyl]-3-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.085466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3232048
• LogD (pH = 7.4): 1.3232048
• Log P: 1.3232049
• Molar Refractivity: 101.8998 cm^3
• Polarizability: 39.91124 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.71
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6