N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxy-2-sulfamoylbenzamide

• ChemBase ID: 103929
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: CCN1CCCC1CNC(=O)c1cc(OC)ccc1S(=O)(=O)N
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cc(OC)ccc1S(=O)(=O)N
• InChI: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(22-2)6-7-14(13)23(16,20)21/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
• InChIKey: KRSITCLIUSFUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxy-2-sulfamoylbenzamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxy-2-sulfamoylbenzamide
• Synonyms: S(-)-5-(Aminosulfonyl)-N-[(1-ethyl-2-pyrrolodinyl)-methyl]-2-methoxybenzamide; Levosulpiride; S(-)-SULPIRIDE

Database IDs

• CAS Number: 23672-07-3
• PubChem SID: 162091359
• PubChem CID: 44134959

CALCULATED PROPERTIES

• Acid pKa: 9.784888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4804885
• LogD (pH = 7.4): -0.7205378
• Log P: 0.17637691
• Molar Refractivity: 88.6331 cm^3
• Polarizability: 34.696705 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02153606

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