[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate

C21H22Cl2N2O5S — CID 46697181

IUPAC[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)CC1
InChIInChI=1S/C21H22Cl2N2O5S/c1-31(28,29)25-9-7-15(8-10-25)21(27)30-19(14-5-3-2-4-6-14)20(26)24-18-12-16(22)11-17(23)13-18/h2-6,11-13,15,19H,7-10H2,1H3,(H,24,26)
InChIKeyMIIORNVHUXZVOF-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.89
Rot. Bonds6

About [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate

[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 46697181) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID46697181
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)CC1
InChIInChI=1S/C21H22Cl2N2O5S/c1-31(28,29)25-9-7-15(8-10-25)21(27)30-19(14-5-3-2-4-6-14)20(26)24-18-12-16(22)11-17(23)13-18/h2-6,11-13,15,19H,7-10H2,1H3,(H,24,26)
InChIKeyMIIORNVHUXZVOF-UHFFFAOYSA-N
XLogP3.89
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2410695
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2396184
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27799156
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863182
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 46609824
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 55506118
[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 2358089
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 41308558
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate
CID 37167988
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42979106
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate
CID 8019081

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate (CID 46697181) is [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate is CS(=O)(=O)N1CCC(C(=O)OC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)CC1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is MIIORNVHUXZVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-31(28,29)25-9-7-15(8-10-25)21(27)30-19(14-5-3-2-4-6-14)20(26)24-18-12-16(22)11-17(23)13-18/h2-6,11-13,15,19H,7-10H2,1H3,(H,24,26).
What are the key properties of [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate?
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 485.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46697181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).