2-chloro-N-(3-{[(2E)-pyrrolidin-2-ylidene]sulfamoyl}phenyl)acetamide

• ChemBase ID: 234441
• Molecular Formular: C12H14ClN3O3S
• Molecular Mass: 315.77586
• Monoisotopic Mass: 315.04444
• SMILES: S(=O)(=O)(/N=C\1/NCCC1)c1cc(NC(=O)CCl)ccc1
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)S(=O)(=O)/N=C/1\CCCN1
• InChI: InChI=1S/C12H14ClN3O3S/c13-8-12(17)15-9-3-1-4-10(7-9)20(18,19)16-11-5-2-6-14-11/h1,3-4,7H,2,5-6,8H2,(H,14,16)(H,15,17)
• InChIKey: ZLURZUOKHVNOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-{[(2E)-pyrrolidin-2-ylidene]sulfamoyl}phenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-{[(2E)-pyrrolidin-2-ylidene]sulfamoyl}phenyl)acetamide
• Synonyms: 2-chloro-N-(3-{[(2E)-pyrrolidin-2-ylideneamino]sulfonyl}phenyl)acetamide

Database IDs

• MDL Number: MFCD06357862
• PubChem SID: 164290351
• PubChem CID: 3791011

CALCULATED PROPERTIES

• Acid pKa: 12.9361315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4651838
• LogD (pH = 7.4): 0.46527392
• Log P: 0.4652763
• Molar Refractivity: 77.0471 cm^3
• Polarizability: 29.78582 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): -0.0060

Product Information

• Purity: 95%