[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C20H20Cl2N2O5S — CID 4803223

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C20H20Cl2N2O5S/c21-16-5-4-6-17(22)19(16)23-18(25)13-29-20(26)14-7-9-15(10-8-14)30(27,28)24-11-2-1-3-12-24/h4-10H,1-3,11-13H2,(H,23,25)
InChIKeyJKFOCNFVMMIKGF-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.96
Rot. Bonds6

About [2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 4803223) has the molecular formula C20H20Cl2N2O5S and a molecular weight of 471.36 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID4803223
Molecular FormulaC20H20Cl2N2O5S
Molecular Weight471.36 g/mol
Exact Mass470.05
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C20H20Cl2N2O5S/c21-16-5-4-6-17(22)19(16)23-18(25)13-29-20(26)14-7-9-15(10-8-14)30(27,28)24-11-2-1-3-12-24/h4-10H,1-3,11-13H2,(H,23,25)
InChIKeyJKFOCNFVMMIKGF-UHFFFAOYSA-N
XLogP3.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803720
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415
N-(2,6-dichlorophenyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 3987191
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557940
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2532376
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553858
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603676

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 4803223) is [2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is JKFOCNFVMMIKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O5S/c21-16-5-4-6-17(22)19(16)23-18(25)13-29-20(26)14-7-9-15(10-8-14)30(27,28)24-11-2-1-3-12-24/h4-10H,1-3,11-13H2,(H,23,25).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 471.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4803223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).