3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline

• ChemBase ID: 269907
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: S(=O)(=O)(N1CCN(CCC1)C)c1cc(N)ccc1
• Canonical SMILES: CN1CCCN(CC1)S(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C12H19N3O2S/c1-14-6-3-7-15(9-8-14)18(16,17)12-5-2-4-11(13)10-12/h2,4-5,10H,3,6-9,13H2,1H3
• InChIKey: HQAWKHGOPHJYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 3-(4-methyl-1,4-diazepan-1-ylsulfonyl)aniline
• Synonyms: 3-(4-methyl-1,4-diazepane-1-sulfonyl)aniline

Database IDs

• MDL Number: MFCD11168569
• PubChem SID: 164325817
• PubChem CID: 28744981

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5277554
• LogD (pH = 7.4): -0.081105545
• Log P: 0.10478208
• Molar Refractivity: 73.6252 cm^3
• Polarizability: 28.596224 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.033

Product Information

• Purity: 95%