[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

C23H26F2N2O5S — CID 46624751

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C23H26F2N2O5S/c1-14-4-5-15(2)21(12-14)26-22(28)16(3)32-23(29)17-8-10-27(11-9-17)33(30,31)18-6-7-19(24)20(25)13-18/h4-7,12-13,16-17H,8-11H2,1-3H3,(H,26,28)
InChIKeyFDMRVODCADLOBF-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.55
Rot. Bonds6

About [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 46624751) has the molecular formula C23H26F2N2O5S and a molecular weight of 480.53 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID46624751
Molecular FormulaC23H26F2N2O5S
Molecular Weight480.53 g/mol
Exact Mass480.15
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C23H26F2N2O5S/c1-14-4-5-15(2)21(12-14)26-22(28)16(3)32-23(29)17-8-10-27(11-9-17)33(30,31)18-6-7-19(24)20(25)13-18/h4-7,12-13,16-17H,8-11H2,1-3H3,(H,26,28)
InChIKeyFDMRVODCADLOBF-UHFFFAOYSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46624752
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46793342
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 42976867
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42979106
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420345
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46624519
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 46621333
1-(3,4-difluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 26253343
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 41308558
1-(3,4-difluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 51159101

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 46624751) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(C)c(NC(=O)C(C)OC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FDMRVODCADLOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O5S/c1-14-4-5-15(2)21(12-14)26-22(28)16(3)32-23(29)17-8-10-27(11-9-17)33(30,31)18-6-7-19(24)20(25)13-18/h4-7,12-13,16-17H,8-11H2,1-3H3,(H,26,28).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 480.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46624751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).