5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzene-1-sulfonamide

• ChemBase ID: 279926
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNS(=O)(=O)c1cc(N)ccc1C
• InChI: InChI=1S/C14H23N3O2S/c1-3-17-8-4-5-13(17)10-16-20(18,19)14-9-12(15)7-6-11(14)2/h6-7,9,13,16H,3-5,8,10,15H2,1-2H3
• InChIKey: XBKLKOJPFCOWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide
• Synonyms: 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD08445078
• PubChem SID: 164335836
• PubChem CID: 16228499

CALCULATED PROPERTIES

• Acid pKa: 10.424316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9796598
• LogD (pH = 7.4): 0.7586248
• Log P: 1.3284651
• Molar Refractivity: 82.8331 cm^3
• Polarizability: 32.19751 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%