[2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C18H18Cl2N2O5S2 — CID 2435758

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H18Cl2N2O5S2/c19-13-3-4-14(20)15(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)
InChIKeyPKJYVRBMLLPEDD-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.64
Rot. Bonds6

About [2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2435758) has the molecular formula C18H18Cl2N2O5S2 and a molecular weight of 477.39 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2435758
Molecular FormulaC18H18Cl2N2O5S2
Molecular Weight477.39 g/mol
Exact Mass476.00
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H18Cl2N2O5S2/c19-13-3-4-14(20)15(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)
InChIKeyPKJYVRBMLLPEDD-UHFFFAOYSA-N
XLogP3.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020275
[2-(2-methylpropylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
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[2-(2-methoxyethylamino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 8854085
[2-(4-butylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 3341794
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CID 2403600
[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 25383539
N-[5-chloro-2-(dimethylamino)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 55336383
2-(2,4-dichlorophenoxy)-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108561076
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CID 2162492
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 55362109
[2-(2,5-dichloroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932637
2,5-dichloro-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzamide
CID 108561586

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2435758) is [2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is PKJYVRBMLLPEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5S2/c19-13-3-4-14(20)15(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-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 477.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2435758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).