[2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate

C21H22Cl2N2O5S — CID 24982952

IUPAC[2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H22Cl2N2O5S/c1-24(16-6-3-2-4-7-16)19(26)14-30-21(27)15-10-12-25(13-11-15)31(28,29)20-17(22)8-5-9-18(20)23/h2-9,15H,10-14H2,1H3
InChIKeyILAYQDHAAUVZKU-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.60
Rot. Bonds6

About [2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate

[2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24982952) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24982952
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H22Cl2N2O5S/c1-24(16-6-3-2-4-7-16)19(26)14-30-21(27)15-10-12-25(13-11-15)31(28,29)20-17(22)8-5-9-18(20)23/h2-9,15H,10-14H2,1H3
InChIKeyILAYQDHAAUVZKU-UHFFFAOYSA-N
XLogP3.60
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate (CID 24982952) is [2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate is CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ILAYQDHAAUVZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-24(16-6-3-2-4-7-16)19(26)14-30-21(27)15-10-12-25(13-11-15)31(28,29)20-17(22)8-5-9-18(20)23/h2-9,15H,10-14H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
[2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 485.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24982952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).