[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate

C20H19Cl2NO5S — CID 2640566

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H19Cl2NO5S/c21-17-9-6-15(12-18(17)22)20(25)28-13-19(24)14-4-7-16(8-5-14)29(26,27)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2
InChIKeyCSAQHCMHJGDFOU-UHFFFAOYSA-N
MW456.35 g/mol
LogP4.21
Rot. Bonds6

About [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate (PubChem CID 2640566) has the molecular formula C20H19Cl2NO5S and a molecular weight of 456.35 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
PubChem CID2640566
Molecular FormulaC20H19Cl2NO5S
Molecular Weight456.35 g/mol
Exact Mass455.04
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H19Cl2NO5S/c21-17-9-6-15(12-18(17)22)20(25)28-13-19(24)14-4-7-16(8-5-14)29(26,27)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2
InChIKeyCSAQHCMHJGDFOU-UHFFFAOYSA-N
XLogP4.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dichlorobenzoate
CID 2645596
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23912244
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
CID 55313929
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate (CID 2640566) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate?
The InChIKey is CSAQHCMHJGDFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO5S/c21-17-9-6-15(12-18(17)22)20(25)28-13-19(24)14-4-7-16(8-5-14)29(26,27)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate has a molecular weight of 456.35 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 2640566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).