N-(3-{[(2E)-azepan-2-ylidene]sulfamoyl}phenyl)-2-chloroacetamide

• ChemBase ID: 230822
• Molecular Formular: C14H18ClN3O3S
• Molecular Mass: 343.82902
• Monoisotopic Mass: 343.07574013
• SMILES: S(=O)(=O)(/N=C\1/NCCCCC1)c1cc(NC(=O)CCl)ccc1
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)S(=O)(=O)/N=C/1\CCCCCN1
• InChI: InChI=1S/C14H18ClN3O3S/c15-10-14(19)17-11-5-4-6-12(9-11)22(20,21)18-13-7-2-1-3-8-16-13/h4-6,9H,1-3,7-8,10H2,(H,16,18)(H,17,19)
• InChIKey: JVUZXGLPFQGTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2E)-azepan-2-ylidene]sulfamoyl}phenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(3-{[(2E)-azepan-2-ylidene]sulfamoyl}phenyl)-2-chloroacetamide
• Synonyms: N-[3-(Azepan-2-ylidenesulfamoyl)-phenyl]-2-chloro-acetamide

Database IDs

• MDL Number: MFCD03965258
• PubChem SID: 164286732
• PubChem CID: 3598233

CALCULATED PROPERTIES

• Acid pKa: 12.9361315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3542708
• LogD (pH = 7.4): 1.3544106
• Log P: 1.3544136
• Molar Refractivity: 86.2491 cm^3
• Polarizability: 33.436874 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.112

Product Information

• Purity: 95%