(2R,4S)-1-(4-butoxybenzenesulfonyl)-N-hydroxy-4-methanesulfonamidopyrrolidine-2-carboxamide

• ChemBase ID: 2108
• Molecular Formular: C16H25N3O7S2
• Molecular Mass: 435.5156
• Monoisotopic Mass: 435.11339216
• SMILES: CCCCOc1ccc(cc1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(=O)(=O)C
• Canonical SMILES: CCCCOc1ccc(cc1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
• InChIKey: ULDXUWXTVRRUND-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-(4-butoxybenzenesulfonyl)-N-hydroxy-4-methanesulfonamidopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R,4S)-1-(4-butoxybenzenesulfonyl)-N-hydroxy-4-methanesulfonamidopyrrolidine-2-carboxamide
• Synonyms: (1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine

Database IDs

• PubChem SID: 46506803; 160965562
• PubChem CID: 5287415

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.705179
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.46249378
• LogD (pH = 7.4): -0.4830936
• Log P: -0.4622248
• Molar Refractivity: 101.324 cm^3
• Polarizability: 41.314747 Å^3
• Polar Surface Area: 142.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.2
• LOG S: -2.98
• Solubility (Water): 4.59e-01 g/l

DETAILS

DrugBank - DB02367

Drug information: experimental