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

• ChemBase ID: 279745
• Molecular Formular: C13H20ClN3O2S
• Molecular Mass: 317.8348
• Monoisotopic Mass: 317.09647558
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNS(=O)(=O)c1cc(N)ccc1Cl
• InChI: InChI=1S/C13H20ClN3O2S/c1-2-17-7-3-4-11(17)9-16-20(18,19)13-8-10(15)5-6-12(13)14/h5-6,8,11,16H,2-4,7,9,15H2,1H3
• InChIKey: YGGSRRLGBFEKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444847
• PubChem SID: 164335655
• PubChem CID: 16228284

CALCULATED PROPERTIES

• Acid pKa: 9.141272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79882693
• LogD (pH = 7.4): 0.9099245
• Log P: 1.2018654
• Molar Refractivity: 82.5967 cm^3
• Polarizability: 32.350983 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.344

Product Information

• Purity: 95%