N,N-dimethyl-4-[4-(thiomorpholine-4-carbonyl)phenoxy]piperidine-1-sulfonamide

• ChemBase ID: 507648
• Molecular Formular: C18H27N3O4S2
• Molecular Mass: 413.55468
• Monoisotopic Mass: 413.14429836
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCSCC2)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)N1CCSCC1
• InChI: InChI=1S/C18H27N3O4S2/c1-19(2)27(23,24)21-9-7-17(8-10-21)25-16-5-3-15(4-6-16)18(22)20-11-13-26-14-12-20/h3-6,17H,7-14H2,1-2H3
• InChIKey: OIXSMWJZXAFMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[4-(thiomorpholine-4-carbonyl)phenoxy]piperidine-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-4-[4-(thiomorpholine-4-carbonyl)phenoxy]piperidine-1-sulfonamide
• Synonyms: N,N-dimethyl-4-[4-(4-thiomorpholinylcarbonyl)phenoxy]-1-piperidinesulfonamide

CALCULATED PROPERTIES

JChem

• Polarizability: 42.57885 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21476127
• LogD (pH = 7.4): 0.21476273
• Log P: 0.21476275
• Molar Refractivity: 108.6445 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0
• Log P: 0.69
• LOG S: -4.45