N-(2-ethoxyethyl)-3-{[(3R)-piperidin-3-yl]sulfamoyl}benzamide

• ChemBase ID: 726870
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N[C@H]1CNCCC1)c1cc(C(=O)NCCOCC)ccc1
• Canonical SMILES: CCOCCNC(=O)c1cccc(c1)S(=O)(=O)N[C@@H]1CCCNC1
• InChI: InChI=1S/C16H25N3O4S/c1-2-23-10-9-18-16(20)13-5-3-7-15(11-13)24(21,22)19-14-6-4-8-17-12-14/h3,5,7,11,14,17,19H,2,4,6,8-10,12H2,1H3,(H,18,20)/t14-/m1/s1
• InChIKey: GMIMUCACAYRXIJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyethyl)-3-{[(3R)-piperidin-3-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(2-ethoxyethyl)-3-{[(3R)-piperidin-3-yl]sulfamoyl}benzamide
• Synonyms: N-(2-ethoxyethyl)-3-{[(3R)-piperidin-3-ylamino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.920231
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7403572
• LogD (pH = 7.4): -1.255923
• Log P: -0.030175889
• Molar Refractivity: 92.8154 cm^3
• Polarizability: 36.541195 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: 0.81
• LOG S: -2.48
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7