N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid

• ChemBase ID: 4642
• Molecular Formular: C19H21NO7S
• Molecular Mass: 407.43754
• Monoisotopic Mass: 407.10387302
• SMILES: O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)OC)(C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)C(C(=O)OC)(Cc1ccccc1)Cc1ccc(cc1)NS(=O)(=O)O
• InChI: InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
• InChIKey: SUACYXRSGYYBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
• IUPAC Traditional name: N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
• Synonyms: {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID

Database IDs

• PubChem SID: 99443460; 160968074
• PubChem CID: 6914659

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.3668295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33199263
• LogD (pH = 7.4): 0.3319788
• Log P: 2.7083774
• Molar Refractivity: 100.916 cm^3
• Polarizability: 40.34872 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.37
• LOG S: -4.79
• Solubility (Water): 6.57e-03 g/l

DETAILS

DrugBank - DB06989

Drug information: experimental