4-(4-methanesulfonyl-1,4-diazepan-1-yl)aniline

• ChemBase ID: 117679
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: S(=O)(=O)(N1CCN(c2ccc(N)cc2)CCC1)C
• Canonical SMILES: Nc1ccc(cc1)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C12H19N3O2S/c1-18(16,17)15-8-2-7-14(9-10-15)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3
• InChIKey: LJKMZKFYELZQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonyl-1,4-diazepan-1-yl)aniline
• IUPAC Traditional name: 4-(4-methanesulfonyl-1,4-diazepan-1-yl)aniline
• Synonyms: {4-[4-(methylsulfonyl)-1,4-diazepan-1-yl]phenyl}amine

Database IDs

• MDL Number: MFCD10036801
• PubChem SID: 162102680
• PubChem CID: 28809240

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6685027
• LogD (pH = 7.4): -0.13241433
• Log P: -0.11862381
• Molar Refractivity: 73.9747 cm^3
• Polarizability: 28.2547 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.053

Product Information

• Purity: 95+%