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

• ChemBase ID: 260396
• Molecular Formular: C13H19N3O2S
• Molecular Mass: 281.37386
• Monoisotopic Mass: 281.11979786
• SMILES: S(=O)(=O)(/N=C\1/N(C)CCCCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)/N=C/1\CCCCCN1C
• InChI: InChI=1S/C13H19N3O2S/c1-16-9-4-2-3-8-13(16)15-19(17,18)12-7-5-6-11(14)10-12/h5-7,10H,2-4,8-9,14H2,1H3/b15-13+
• InChIKey: FWKBSTOSBAALMT-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197365
• PubChem SID: 164316306
• PubChem CID: 45791572

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0118437
• LogD (pH = 7.4): 1.0124024
• Log P: 1.0124096
• Molar Refractivity: 76.628 cm^3
• Polarizability: 29.63744 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.06

Product Information

• Purity: 95%