3-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 321925
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C18H23N3O4S/c1-13-5-6-16(25-13)8-10-20-26(23,24)17-4-2-3-14(11-17)18(22)21-15-7-9-19-12-15/h2-6,11,15,19-20H,7-10,12H2,1H3,(H,21,22)
• InChIKey: PTUVNHICWJHFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 3-({[2-(5-methyl-2-furyl)ethyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769947
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7250307
• LogD (pH = 7.4): -2.2373993
• Log P: -0.2576884
• Molar Refractivity: 99.3973 cm^3
• Polarizability: 38.54665 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.64
• LOG S: -3.35
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 6