2-(azepan-1-yl)-5-(morpholine-4-sulfonyl)aniline

• ChemBase ID: 252101
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(N2CCCCCC2)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCCCCC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H25N3O3S/c17-15-13-14(23(20,21)19-9-11-22-12-10-19)5-6-16(15)18-7-3-1-2-4-8-18/h5-6,13H,1-4,7-12,17H2
• InChIKey: YCQBQUCVWVMBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-5-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 2-(azepan-1-yl)-5-(morpholine-4-sulfonyl)aniline
• Synonyms: 2-azepan-1-yl-5-(morpholin-4-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD08444217
• PubChem SID: 164308011
• PubChem CID: 16227096

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3803335
• LogD (pH = 7.4): 1.3821577
• Log P: 1.3821809
• Molar Refractivity: 92.9558 cm^3
• Polarizability: 35.555695 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.564

Product Information

• Purity: 95%