1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1,4-diazepane

• ChemBase ID: 266375
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)OCCO2)N1CCNCCC1
• InChI: InChI=1S/C13H18N2O4S/c16-20(17,15-6-1-4-14-5-7-15)11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10,14H,1,4-9H2
• InChIKey: IKEOVWVUWHYMEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD11583412
• PubChem SID: 164322285
• PubChem CID: 28272993

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3966277
• LogD (pH = 7.4): -0.6626041
• Log P: 0.06379262
• Molar Refractivity: 74.5875 cm^3
• Polarizability: 29.967197 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.387

Product Information

• Purity: 95%