4-[(1S)-1-aminoethyl]-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 280648
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(c1ccc(cc1)[C@@H](N)C)N(C)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)S(=O)(=O)N(C)C)N
• InChI: InChI=1S/C10H16N2O2S/c1-8(11)9-4-6-10(7-5-9)15(13,14)12(2)3/h4-8H,11H2,1-3H3/t8-/m0/s1
• InChIKey: WCMBYFGFGNENKB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S)-1-aminoethyl]-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-[(1S)-1-aminoethyl]-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-[(1S)-1-aminoethyl]-N,N-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09863710
• PubChem SID: 180666179
• PubChem CID: 25324349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.421169
• LogD (pH = 7.4): -1.5003409
• Log P: 0.5689722
• Molar Refractivity: 60.9015 cm^3
• Polarizability: 24.488995 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.598

Product Information

• Purity: 95%