3-amino-N-[(2E)-azepan-2-ylidene]benzene-1-sulfonamide

• ChemBase ID: 229644
• Molecular Formular: C12H17N3O2S
• Molecular Mass: 267.34728
• Monoisotopic Mass: 267.1041478
• SMILES: S(=O)(=O)(/N=C\1/NCCCCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)/N=C/1\CCCCCN1
• InChI: InChI=1S/C12H17N3O2S/c13-10-5-4-6-11(9-10)18(16,17)15-12-7-2-1-3-8-14-12/h4-6,9H,1-3,7-8,13H2,(H,14,15)
• InChIKey: FCCFKSSINOQFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[(2E)-azepan-2-ylidene]benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-[(2E)-azepan-2-ylidene]benzenesulfonamide
• Synonyms: 3-Amino-N-azepan-2-ylidene-benzenesulfonamide

Database IDs

• MDL Number: MFCD02710823
• PubChem SID: 164285554
• PubChem CID: 3406523

CALCULATED PROPERTIES

• Acid pKa: 19.908634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7498213
• LogD (pH = 7.4): 0.75042576
• Log P: 0.7504335
• Molar Refractivity: 71.3333 cm^3
• Polarizability: 27.801352 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.253

Product Information

• Purity: 95%