3-(azepane-1-sulfonyl)-4-methylaniline

• ChemBase ID: 229485
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)N1CCCCCC1
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N1CCCCCC1)N
• InChI: InChI=1S/C13H20N2O2S/c1-11-6-7-12(14)10-13(11)18(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
• InChIKey: LECBCBTZDOXMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-4-methylaniline
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-4-methylaniline
• Synonyms: 3-(Azepane-1-sulfonyl)-4-methyl-phenylamine

Database IDs

• MDL Number: MFCD02704532
• PubChem SID: 164285395
• PubChem CID: 3726934

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0045736
• LogD (pH = 7.4): 2.0060403
• Log P: 2.006059
• Molar Refractivity: 74.4939 cm^3
• Polarizability: 28.830154 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.861

Product Information

• Purity: 95%