3-(azepane-1-sulfonyl)aniline

• ChemBase ID: 229595
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1CCCCCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C12H18N2O2S/c13-11-6-5-7-12(10-11)17(15,16)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9,13H2
• InChIKey: OXDMSVNDLGEMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)aniline
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)aniline
• Synonyms: 3-(Azepane-1-sulfonyl)-phenylamine

Database IDs

• CAS Number: 91619-39-5
• MDL Number: MFCD03147234
• PubChem SID: 164285505
• PubChem CID: 5004919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4922681
• LogD (pH = 7.4): 1.4926329
• Log P: 1.4926375
• Molar Refractivity: 69.4527 cm^3
• Polarizability: 27.067327 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%