4-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 388352
• Molecular Formular: C16H24N4O5S
• Molecular Mass: 384.45056
• Monoisotopic Mass: 384.14674089
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCCNS(=O)(=O)C
• InChI: InChI=1S/C16H24N4O5S/c1-26(23,24)19-9-8-17-16(22)20-13-6-4-12(5-7-13)15(21)18-11-14-3-2-10-25-14/h4-7,14,19H,2-3,8-11H2,1H3,(H,18,21)(H2,17,20,22)
• InChIKey: BLVVKOIGKGAWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 4-{[({2-[(methylsulfonyl)amino]ethyl}amino)carbonyl]amino}-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.502268
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.88910687
• LogD (pH = 7.4): -0.8891368
• Log P: -0.8891063
• Molar Refractivity: 97.7188 cm^3
• Polarizability: 37.47379 Å^3
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.67
• LOG S: -2.74
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 7