2-(azepan-1-yl)-5-(piperidine-1-sulfonyl)aniline

• ChemBase ID: 233817
• Molecular Formular: C17H27N3O2S
• Molecular Mass: 337.48018
• Monoisotopic Mass: 337.18239812
• SMILES: S(=O)(=O)(c1cc(c(N2CCCCCC2)cc1)N)N1CCCCC1
• Canonical SMILES: Nc1cc(ccc1N1CCCCCC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H27N3O2S/c18-16-14-15(23(21,22)20-12-6-3-7-13-20)8-9-17(16)19-10-4-1-2-5-11-19/h8-9,14H,1-7,10-13,18H2
• InChIKey: NSGKUXVYOYTVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-5-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-(azepan-1-yl)-5-(piperidine-1-sulfonyl)aniline
• Synonyms: 2-azepan-1-yl-5-(piperidin-1-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD05262942
• PubChem SID: 164289727
• PubChem CID: 3332962

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.449166
• LogD (pH = 7.4): 2.4510238
• Log P: 2.4510477
• Molar Refractivity: 96.0233 cm^3
• Polarizability: 36.681873 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.812

Product Information

• Purity: 95%