[1-amino-2-(pyridine-2-sulfonyl)ethylidene]amino 2-chloroacetate

• ChemBase ID: 82370
• Molecular Formular: C9H10ClN3O4S
• Molecular Mass: 291.7114
• Monoisotopic Mass: 291.0080545
• SMILES: S(=O)(=O)(c1ccccn1)C/C(=N/OC(=O)CCl)/N
• Canonical SMILES: ClCC(=O)O/N=C(/CS(=O)(=O)c1ccccn1)\N
• InChI: InChI=1S/C9H10ClN3O4S/c10-5-9(14)17-13-7(11)6-18(15,16)8-3-1-2-4-12-8/h1-4H,5-6H2,(H2,11,13)
• InChIKey: CLMJOAFXFKBRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-2-(pyridine-2-sulfonyl)ethylidene]amino 2-chloroacetate
• IUPAC Traditional name: [1-amino-2-(pyridine-2-sulfonyl)ethylidene]amino 2-chloroacetate
• Synonyms: O1-(2-chloroacetyl)-2-(2-pyridylsulphonyl)ethanehydroximamide

Database IDs

• MDL Number: MFCD00113496
• PubChem SID: 162069489
• PubChem CID: 9582199

CALCULATED PROPERTIES

• Acid pKa: 18.721758
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.064803645
• LogD (pH = 7.4): 0.06483069
• Log P: 0.06483103
• Molar Refractivity: 63.7245 cm^3
• Polarizability: 25.64023 Å^3
• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true