ethyl 2-{[3-(thiophene-2-sulfonamidomethyl)piperidine-1-carbonyl]amino}acetate

• ChemBase ID: 595049
• Molecular Formular: C15H23N3O5S2
• Molecular Mass: 389.49022
• Monoisotopic Mass: 389.10791285
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)NCC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H23N3O5S2/c1-2-23-13(19)10-16-15(20)18-7-3-5-12(11-18)9-17-25(21,22)14-6-4-8-24-14/h4,6,8,12,17H,2-3,5,7,9-11H2,1H3,(H,16,20)
• InChIKey: CSOSKKCCNSTIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-(thiophene-2-sulfonamidomethyl)piperidine-1-carbonyl]amino}acetate
• IUPAC Traditional name: ethyl 2-[3-(thiophene-2-sulfonamidomethyl)piperidine-1-carbonylamino]acetate
• Synonyms: ethyl N-[(3-{[(2-thienylsulfonyl)amino]methyl}-1-piperidinyl)carbonyl]glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37587088
• LogD (pH = 7.4): 0.36102727
• Log P: 0.37606436
• Molar Refractivity: 92.9955 cm^3
• Polarizability: 37.104607 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.68
• LOG S: -4.42
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5