(2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 1646
• Molecular Formular: C13H19N3O6S
• Molecular Mass: 345.37146
• Monoisotopic Mass: 345.09945634
• SMILES: CON[C@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(OC)cc1)C(=O)NO
• Canonical SMILES: CON[C@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(cc1)OC)C(=O)NO
• InChI: InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1
• InChIKey: OJLWCTMBGWSVFC-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R,4S)-N-hydroxy-4-(methoxyamino)-1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxamide
• Synonyms: N-Hydroxy 1n(4-Methoxyphenyl)Sulfonyl-4-(Z,E-N-Methoxyimino)Pyrrolidine-2r-Carboxamide

Database IDs

• PubChem SID: 46507454; 160965103
• PubChem CID: 17754173

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.711617
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.62493986
• LogD (pH = 7.4): -0.63414365
• Log P: -0.61340994
• Molar Refractivity: 91.1453 cm^3
• Polarizability: 32.656845 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.31
• LOG S: -2.17
• Solubility (Water): 2.32e+00 g/l

DETAILS

DrugBank - DB01877

Drug information: experimental