4-(azepane-1-sulfonyl)aniline

• ChemBase ID: 14274
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C12H18N2O2S/c13-11-5-7-12(8-6-11)17(15,16)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10,13H2
• InChIKey: FHCOBXPSQPZHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepane-1-sulfonyl)aniline
• IUPAC Traditional name: 4-(azepane-1-sulfonyl)aniline
• Synonyms: 4-(Azepan-1-ylsulfonyl)aniline

Database IDs

• CAS Number: 109286-01-3
• MDL Number: MFCD01613158
• PubChem SID: 160977581
• PubChem CID: 566822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4922867
• LogD (pH = 7.4): 1.4926331
• Log P: 1.4926375
• Molar Refractivity: 69.4527 cm^3
• Polarizability: 27.0665 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.362

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%