3-{[3-(methylcarbamoyl)propyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase ID: 790813
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOC2)ccc1)NCCCC(=O)NC
• Canonical SMILES: CNC(=O)CCCNS(=O)(=O)c1cccc(c1)C(=O)NC1COCC1
• InChI: InChI=1S/C16H23N3O5S/c1-17-15(20)6-3-8-18-25(22,23)14-5-2-4-12(10-14)16(21)19-13-7-9-24-11-13/h2,4-5,10,13,18H,3,6-9,11H2,1H3,(H,17,20)(H,19,21)
• InChIKey: MYRLRJGGALZNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(methylcarbamoyl)propyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• IUPAC Traditional name: 3-{[3-(methylcarbamoyl)propyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• Synonyms: 3-({[4-(methylamino)-4-oxobutyl]amino}sulfonyl)-N-(tetrahydrofuran-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.883778
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.80113
• LogD (pH = 7.4): -0.80237466
• Log P: -0.8011139
• Molar Refractivity: 92.9557 cm^3
• Polarizability: 36.28998 Å^3
• Polar Surface Area: 113.6 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: -0.95
• LOG S: -2.39
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 7