3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 279798
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: S(=O)(=O)(NCC1N(CCC1)CC)c1cc(N)ccc1
• Canonical SMILES: CCN1CCCC1CNS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H21N3O2S/c1-2-16-8-4-6-12(16)10-15-19(17,18)13-7-3-5-11(14)9-13/h3,5,7,9,12,15H,2,4,6,8,10,14H2,1H3
• InChIKey: WPGZGXDBDJDQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
• Synonyms: 3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD08444912
• PubChem SID: 164335708
• PubChem CID: 16228344

CALCULATED PROPERTIES

• Acid pKa: 10.2566185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4822164
• LogD (pH = 7.4): 0.25289878
• Log P: 0.8150437
• Molar Refractivity: 77.7919 cm^3
• Polarizability: 30.43424 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.6

Product Information

• Purity: 95%