N-(4-{[(2E)-azepan-2-ylidene]sulfamoyl}phenyl)-2-chloroacetamide

• ChemBase ID: 233682
• Molecular Formular: C14H18ClN3O3S
• Molecular Mass: 343.82902
• Monoisotopic Mass: 343.07574013
• SMILES: S(=O)(=O)(/N=C\1/NCCCCC1)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)/N=C/1\CCCCCN1
• InChI: InChI=1S/C14H18ClN3O3S/c15-10-14(19)17-11-5-7-12(8-6-11)22(20,21)18-13-4-2-1-3-9-16-13/h5-8H,1-4,9-10H2,(H,16,18)(H,17,19)
• InChIKey: HRRSCVLZDSHPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(2E)-azepan-2-ylidene]sulfamoyl}phenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-{[(2E)-azepan-2-ylidene]sulfamoyl}phenyl)-2-chloroacetamide
• Synonyms: N-(4-{[(2E)-azepan-2-ylideneamino]sulfonyl}phenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD05263142
• PubChem SID: 164289592
• PubChem CID: 2113280

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.3542687
• LogD (pH = 7.4): 1.3544093
• Log P: 1.3544136
• Molar Refractivity: 86.2491 cm^3
• Polarizability: 33.43677 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.616617
• H Acceptors: 5
• H Donor: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.112

Product Information

• Purity: 95%