2-(propane-1-sulfonyl)aniline

• ChemBase ID: 87172
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: Nc1ccccc1S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ccccc1N
• InChI: InChI=1S/C9H13NO2S/c1-2-7-13(11,12)9-6-4-3-5-8(9)10/h3-6H,2,7,10H2,1H3
• InChIKey: DEQVKVCODPHASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propane-1-sulfonyl)aniline
• IUPAC Traditional name: 2-(propane-1-sulfonyl)aniline
• Synonyms: 1-Amino-2-(propylsulphonyl)benzene 98%

Database IDs

• CAS Number: 76697-58-0
• MDL Number: MFCD08445605
• PubChem SID: 162074288
• PubChem CID: 3018670

CALCULATED PROPERTIES

• Acid pKa: 17.776686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.016129
• LogD (pH = 7.4): 1.0161477
• Log P: 1.016148
• Molar Refractivity: 53.9516 cm^3
• Polarizability: 21.134401 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true