N-[4-(aminomethyl)phenyl]ethane-1-sulfonamide hydrochloride

• ChemBase ID: 273203
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: S(=O)(=O)(Nc1ccc(cc1)CN)CC.Cl
• Canonical SMILES: NCc1ccc(cc1)NS(=O)(=O)CC.Cl
• InChI: InChI=1S/C9H14N2O2S.ClH/c1-2-14(12,13)11-9-5-3-8(7-10)4-6-9;/h3-6,11H,2,7,10H2,1H3;1H
• InChIKey: CUSAHNJTBGVTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]ethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]ethanesulfonamide hydrochloride
• Synonyms: N-[4-(aminomethyl)phenyl]ethane-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD18785462
• PubChem SID: 164329113
• PubChem CID: 21097533

CALCULATED PROPERTIES

• Acid pKa: 10.273587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0099154
• LogD (pH = 7.4): -2.0974963
• Log P: -0.3325519
• Molar Refractivity: 56.087 cm^3
• Polarizability: 22.683609 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.432

Product Information

• Purity: 95%