4-[(1R)-1-aminoethyl]benzene-1-sulfonamide

• ChemBase ID: 281745
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1ccc(cc1)[C@H](N)C)N
• Canonical SMILES: C[C@H](c1ccc(cc1)S(=O)(=O)N)N
• InChI: InChI=1S/C8H12N2O2S/c1-6(9)7-2-4-8(5-3-7)13(10,11)12/h2-6H,9H2,1H3,(H2,10,11,12)/t6-/m1/s1
• InChIKey: YIGSCEUQIQKFPL-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R)-1-aminoethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(1R)-1-aminoethyl]benzenesulfonamide
• Synonyms: 4-[(1R)-1-aminoethyl]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11507942
• PubChem SID: 180667276
• PubChem CID: 7063508

CALCULATED PROPERTIES

• Acid pKa: 10.29944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8676343
• LogD (pH = 7.4): -1.9399093
• Log P: -0.17018789
• Molar Refractivity: 51.1081 cm^3
• Polarizability: 20.814655 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.434

Product Information

• Purity: 95%