4-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzene-1-sulfonamide

• ChemBase ID: 229645
• Molecular Formular: C12H17N3O2S
• Molecular Mass: 267.34728
• Monoisotopic Mass: 267.1041478
• SMILES: S(=O)(=O)(NC1=NCCCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NC1=NCCCCC1
• InChI: InChI=1S/C12H17N3O2S/c13-10-5-7-11(8-6-10)18(16,17)15-12-4-2-1-3-9-14-12/h5-8H,1-4,9,13H2,(H,14,15)
• InChIKey: VUZMDIDJVPWRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4,5,6,7-tetrahydro-3H-azepin-2-yl)benzenesulfonamide
• Synonyms: 4-Amino-N-(4,5,6,7-tetrahydro-3H-azepin-2-yl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03414804
• PubChem SID: 164285555
• PubChem CID: 2061233

CALCULATED PROPERTIES

• Acid pKa: 10.583295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4910707
• LogD (pH = 7.4): 1.0749924
• Log P: 1.0914369
• Molar Refractivity: 71.5333 cm^3
• Polarizability: 27.804585 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.253

Product Information

• Purity: 95%