N-[(2S)-oxolan-2-ylmethyl]-4-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase ID: 855353
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1ccc(C(=O)NC[C@H]2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N[C@@H]1CCNC1)NC[C@@H]1CCCO1
• InChI: InChI=1S/C16H23N3O4S/c20-16(18-11-14-2-1-9-23-14)12-3-5-15(6-4-12)24(21,22)19-13-7-8-17-10-13/h3-6,13-14,17,19H,1-2,7-11H2,(H,18,20)/t13-,14+/m1/s1
• InChIKey: VMFORVNXPUGFKQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-oxolan-2-ylmethyl]-4-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-[(2S)-oxolan-2-ylmethyl]-4-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• Synonyms: 4-{[(3R)-3-pyrrolidinylamino]sulfonyl}-N-[(2S)-tetrahydro-2-furanylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.151703
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3233156
• LogD (pH = 7.4): -2.4369876
• Log P: -0.61233723
• Molar Refractivity: 90.6334 cm^3
• Polarizability: 35.825466 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.11
• LOG S: -2.99
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5