2-cyano-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 502581
• Molecular Formular: C18H21N5O4S
• Molecular Mass: 403.45544
• Monoisotopic Mass: 403.13142518
• SMILES: S(=O)(=O)(c1c(C#N)cccc1)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H21N5O4S/c1-22-18(24)10-15(12-20-22)23-8-9-27-16(13-23)6-7-21-28(25,26)17-5-3-2-4-14(17)11-19/h2-5,10,12,16,21H,6-9,13H2,1H3
• InChIKey: SNFLMWOHMVTINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 2-cyano-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}benzenesulfonamide
• Synonyms: 2-cyano-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.405297
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.0089715365
• LogD (pH = 7.4): -0.012703595
• Log P: -0.008923333
• Molar Refractivity: 105.0271 cm^3
• Polarizability: 39.848213 Å^3
• Polar Surface Area: 115.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.03
• LOG S: -3.29
• Polar Surface Area: 117.32 Å^2
• Rotatable Bonds: 5