N-(2-ethoxyethyl)-3-{[(3-hydroxypyrrolidin-3-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 751245
• Molecular Formular: C16H25N3O5S
• Molecular Mass: 371.4518
• Monoisotopic Mass: 371.15149192
• SMILES: S(=O)(=O)(NCC1(CCNC1)O)c1cc(C(=O)NCCOCC)ccc1
• Canonical SMILES: CCOCCNC(=O)c1cccc(c1)S(=O)(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C16H25N3O5S/c1-2-24-9-8-18-15(20)13-4-3-5-14(10-13)25(22,23)19-12-16(21)6-7-17-11-16/h3-5,10,17,19,21H,2,6-9,11-12H2,1H3,(H,18,20)
• InChIKey: NQMKZVGFWUZNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyethyl)-3-{[(3-hydroxypyrrolidin-3-yl)methyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(2-ethoxyethyl)-3-{[(3-hydroxypyrrolidin-3-yl)methyl]sulfamoyl}benzamide
• Synonyms: N-(2-ethoxyethyl)-3-({[(3-hydroxypyrrolidin-3-yl)methyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.767946
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.22618
• LogD (pH = 7.4): -3.7487686
• Log P: -1.7733372
• Molar Refractivity: 94.3527 cm^3
• Polarizability: 37.200497 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.45
• LOG S: -2.83
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 8