3-(morpholine-4-carbonyl)-N-[3-(pyridin-2-yl)propyl]benzene-1-sulfonamide

• ChemBase ID: 862700
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCOCC2)ccc1)NCCCc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C19H23N3O4S/c23-19(22-11-13-26-14-12-22)16-5-3-8-18(15-16)27(24,25)21-10-4-7-17-6-1-2-9-20-17/h1-3,5-6,8-9,15,21H,4,7,10-14H2
• InChIKey: NWTCGZCJADGRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-carbonyl)-N-[3-(pyridin-2-yl)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(morpholine-4-carbonyl)-N-[3-(pyridin-2-yl)propyl]benzenesulfonamide
• Synonyms: 3-(morpholin-4-ylcarbonyl)-N-(3-pyridin-2-ylpropyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.881326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94899786
• LogD (pH = 7.4): 0.9944909
• Log P: 0.9963911
• Molar Refractivity: 102.4468 cm^3
• Polarizability: 40.016724 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -2.2
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6