4-amino-N-hexylbenzene-1-sulfonamide

• ChemBase ID: 57905
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCCCCC
• Canonical SMILES: CCCCCCNS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H20N2O2S/c1-2-3-4-5-10-14-17(15,16)12-8-6-11(13)7-9-12/h6-9,14H,2-5,10,13H2,1H3
• InChIKey: BLAWZIRICNQARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-hexylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-hexylbenzenesulfonamide
• Synonyms: 4-Amino-N-hexylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06659955
• PubChem SID: 162062668
• PubChem CID: 105433

CALCULATED PROPERTIES

• Acid pKa: 10.937865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.186758
• LogD (pH = 7.4): 2.1869478
• Log P: 2.187063
• Molar Refractivity: 70.8886 cm^3
• Polarizability: 27.79025 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false