[amino({3-[(pyridine-2-sulfonyl)methyl]phenyl})methylidene]amino N-(2-chloropyridin-3-yl)carbamate

• ChemBase ID: 82405
• Molecular Formular: C19H16ClN5O4S
• Molecular Mass: 445.87944
• Monoisotopic Mass: 445.0611527
• SMILES: S(=O)(=O)(c1ncccc1)Cc1cc(ccc1)/C(=N/OC(=O)Nc1cccnc1Cl)/N
• Canonical SMILES: O=C(Nc1cccnc1Cl)O/N=C(/c1cccc(c1)CS(=O)(=O)c1ccccn1)\N
• InChI: InChI=1S/C19H16ClN5O4S/c20-17-15(7-4-10-23-17)24-19(26)29-25-18(21)14-6-3-5-13(11-14)12-30(27,28)16-8-1-2-9-22-16/h1-11H,12H2,(H2,21,25)(H,24,26)
• InChIKey: DYXZKPVEWHEAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino({3-[(pyridine-2-sulfonyl)methyl]phenyl})methylidene]amino N-(2-chloropyridin-3-yl)carbamate
• IUPAC Traditional name: [amino({3-[(pyridine-2-sulfonyl)methyl]phenyl})methylidene]amino N-(2-chloropyridin-3-yl)carbamate
• Synonyms: N'-({[(2-chloropyridin-3-yl)amino]carbonyl}oxy)-3-[(pyridin-2-ylsulphonyl)methyl]benzenecarboximidamide

Database IDs

• MDL Number: MFCD03783343
• PubChem SID: 162069524
• PubChem CID: 9582207

CALCULATED PROPERTIES

• Acid pKa: 11.411691
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.6354456
• LogD (pH = 7.4): 2.6413138
• Log P: 2.64143
• Molar Refractivity: 113.7625 cm^3
• Polarizability: 43.16807 Å^3
• Polar Surface Area: 136.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true