[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C25H30FN3O6S — CID 24979278

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C25H30FN3O6S/c1-17-4-9-22(14-18(17)2)36(33,34)29-12-10-19(11-13-29)25(32)35-16-24(31)28(3)15-23(30)27-21-7-5-20(26)6-8-21/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,27,30)
InChIKeyVFPMEYPOKWEKRT-UHFFFAOYSA-N
MW519.60 g/mol
LogP2.48
Rot. Bonds8

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24979278) has the molecular formula C25H30FN3O6S and a molecular weight of 519.60 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24979278
Molecular FormulaC25H30FN3O6S
Molecular Weight519.60 g/mol
Exact Mass519.18
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C25H30FN3O6S/c1-17-4-9-22(14-18(17)2)36(33,34)29-12-10-19(11-13-29)25(32)35-16-24(31)28(3)15-23(30)27-21-7-5-20(26)6-8-21/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,27,30)
InChIKeyVFPMEYPOKWEKRT-UHFFFAOYSA-N
XLogP2.48
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2079114
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
CID 2417884
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2433423
1-(3,4-dimethylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 2524092
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 2571370
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352664
1-(3,4-dimethylphenyl)sulfonyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 24687978
Ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate
CID 24816719
[2-[Methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
CID 24979320
1-(3,4-dimethylphenyl)sulfonyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide
CID 38680023
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4843590

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24979278) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N(C)CC(=O)Nc3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is VFPMEYPOKWEKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O6S/c1-17-4-9-22(14-18(17)2)36(33,34)29-12-10-19(11-13-29)25(32)35-16-24(31)28(3)15-23(30)27-21-7-5-20(26)6-8-21/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,27,30).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24979278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).