[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C19H20F2N2O5S2 — CID 46629345

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H20F2N2O5S2/c1-12(18(24)22-16-5-4-14(20)11-15(16)21)28-19(25)13-6-8-23(9-7-13)30(26,27)17-3-2-10-29-17/h2-5,10-13H,6-9H2,1H3,(H,22,24)
InChIKeyOJJTXSLEIYZKIG-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.00
Rot. Bonds6

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 46629345) has the molecular formula C19H20F2N2O5S2 and a molecular weight of 458.51 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID46629345
Molecular FormulaC19H20F2N2O5S2
Molecular Weight458.51 g/mol
Exact Mass458.08
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H20F2N2O5S2/c1-12(18(24)22-16-5-4-14(20)11-15(16)21)28-19(25)13-6-8-23(9-7-13)30(26,27)17-3-2-10-29-17/h2-5,10-13H,6-9H2,1H3,(H,22,24)
InChIKeyOJJTXSLEIYZKIG-UHFFFAOYSA-N
XLogP3.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059349
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 41308558
N-(2,4-difluorophenyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826422
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 55511266
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394696
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420345
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697628
ethyl 1-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 42901401
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697623
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 46672158
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 42976867
1-thiophen-2-ylsulfonyl-N-(2,3,4-trifluorophenyl)piperidine-4-carboxamide
CID 9095289

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 46629345) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is OJJTXSLEIYZKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O5S2/c1-12(18(24)22-16-5-4-14(20)11-15(16)21)28-19(25)13-6-8-23(9-7-13)30(26,27)17-3-2-10-29-17/h2-5,10-13H,6-9H2,1H3,(H,22,24).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46629345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).