N-[(2S)-1-methoxypropan-2-yl]-3-{[(2S)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide

• ChemBase ID: 860396
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(NC[C@H]1NCCC1)c1cc(C(=O)N[C@H](COC)C)ccc1
• Canonical SMILES: COC[C@@H](NC(=O)c1cccc(c1)S(=O)(=O)NC[C@@H]1CCCN1)C
• InChI: InChI=1S/C16H25N3O4S/c1-12(11-23-2)19-16(20)13-5-3-7-15(9-13)24(21,22)18-10-14-6-4-8-17-14/h3,5,7,9,12,14,17-18H,4,6,8,10-11H2,1-2H3,(H,19,20)/t12-,14-/m0/s1
• InChIKey: SQARMYVFKFAVKH-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-methoxypropan-2-yl]-3-{[(2S)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-[(2S)-1-methoxypropan-2-yl]-3-{[(2S)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide
• Synonyms: N-[(1S)-2-methoxy-1-methylethyl]-3-({[(2S)-pyrrolidin-2-ylmethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601763
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.86522
• LogD (pH = 7.4): -2.0872092
• Log P: -0.20032227
• Molar Refractivity: 92.4856 cm^3
• Polarizability: 36.54119 Å^3
• Polar Surface Area: 96.53 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: 0.42
• LOG S: -2.15
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7