1-(4-methoxybenzenesulfonyl)-1,4-diazepane hydrochloride

• ChemBase ID: 239921
• Molecular Formular: C12H19ClN2O3S
• Molecular Mass: 306.80886
• Monoisotopic Mass: 306.08049116
• SMILES: S(=O)(=O)(N1CCNCCC1)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H18N2O3S.ClH/c1-17-11-3-5-12(6-4-11)18(15,16)14-9-2-7-13-8-10-14;/h3-6,13H,2,7-10H2,1H3;1H
• InChIKey: KWXVQPQAKKNKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)-1,4-diazepane hydrochloride
• Synonyms: 1-(4-methoxybenzenesulfonyl)-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD22378776
• PubChem SID: 164295831
• PubChem CID: 71756456

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0674314
• LogD (pH = 7.4): -0.33340788
• Log P: 0.39298883
• Molar Refractivity: 70.0933 cm^3
• Polarizability: 28.141705 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.418

Product Information

• Purity: 95%