1-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]piperidine-3-carbonitrile

• ChemBase ID: 496278
• Molecular Formular: C17H21N3O3S2
• Molecular Mass: 379.49694
• Monoisotopic Mass: 379.10243355
• SMILES: S(=O)(=O)(N1CC(C#N)CCC1)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H21N3O3S2/c18-12-14-3-2-6-20(13-14)25(22,23)16-5-1-4-15(11-16)17(21)19-7-9-24-10-8-19/h1,4-5,11,14H,2-3,6-10,13H2
• InChIKey: ULUGJIJAROMTBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]piperidine-3-carbonitrile
• IUPAC Traditional name: 1-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]piperidine-3-carbonitrile
• Synonyms: 1-{[3-(thiomorpholin-4-ylcarbonyl)phenyl]sulfonyl}piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9727468
• LogD (pH = 7.4): 0.9727469
• Log P: 0.9727469
• Molar Refractivity: 99.4484 cm^3
• Polarizability: 38.34633 Å^3
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.35
• LOG S: -3.84
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 2