[2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate

C21H23ClN2O6S — CID 55427836

IUPAC[2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)OCC(=O)Nc3ccccc3Cl)C2)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-29-16-8-10-17(11-9-16)31(27,28)24-12-4-5-15(13-24)21(26)30-14-20(25)23-19-7-3-2-6-18(19)22/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,25)
InChIKeyQBZQREBOUYZDPG-UHFFFAOYSA-N
MW466.94 g/mol
LogP2.93
Rot. Bonds7

About [2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate

[2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 55427836) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID55427836
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)OCC(=O)Nc3ccccc3Cl)C2)cc1
InChIInChI=1S/C21H23ClN2O6S/c1-29-16-8-10-17(11-9-16)31(27,28)24-12-4-5-15(13-24)21(26)30-14-20(25)23-19-7-3-2-6-18(19)22/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,25)
InChIKeyQBZQREBOUYZDPG-UHFFFAOYSA-N
XLogP2.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 46659229
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512177
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659170
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
(3S)-N-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302135
N-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075573
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659172
(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98054406
N-(2-chloro-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 24685730
1,3-benzothiazol-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 45355008

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate (CID 55427836) is [2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate is COc1ccc(S(=O)(=O)N2CCCC(C(=O)OCC(=O)Nc3ccccc3Cl)C2)cc1.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is QBZQREBOUYZDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-29-16-8-10-17(11-9-16)31(27,28)24-12-4-5-15(13-24)21(26)30-14-20(25)23-19-7-3-2-6-18(19)22/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,25).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate?
[2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 466.94 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55427836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).