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

C18H18F2N2O5S2 — CID 2642420

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C18H18F2N2O5S2/c19-13-3-4-15(14(20)10-13)21-16(23)11-27-18(24)12-5-7-22(8-6-12)29(25,26)17-2-1-9-28-17/h1-4,9-10,12H,5-8,11H2,(H,21,23)
InChIKeyHUVBUHYIMSWBHC-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.61
Rot. Bonds6

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

[2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2642420) has the molecular formula C18H18F2N2O5S2 and a molecular weight of 444.48 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2642420
Molecular FormulaC18H18F2N2O5S2
Molecular Weight444.48 g/mol
Exact Mass444.06
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C18H18F2N2O5S2/c19-13-3-4-15(14(20)10-13)21-16(23)11-27-18(24)12-5-7-22(8-6-12)29(25,26)17-2-1-9-28-17/h1-4,9-10,12H,5-8,11H2,(H,21,23)
InChIKeyHUVBUHYIMSWBHC-UHFFFAOYSA-N
XLogP2.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2642420) is [2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is HUVBUHYIMSWBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O5S2/c19-13-3-4-15(14(20)10-13)21-16(23)11-27-18(24)12-5-7-22(8-6-12)29(25,26)17-2-1-9-28-17/h1-4,9-10,12H,5-8,11H2,(H,21,23).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2642420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).