[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate

C19H17Cl3N2O5S — CID 16523234

IUPAC[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H17Cl3N2O5S/c20-14-1-3-17(4-2-14)30(27,28)24-7-5-23(6-8-24)18(25)12-29-19(26)13-9-15(21)11-16(22)10-13/h1-4,9-11H,5-8,12H2
InChIKeyLSAMLQXRCXTDAT-UHFFFAOYSA-N
MW491.78 g/mol
LogP3.34
Rot. Bonds5

About [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate (PubChem CID 16523234) has the molecular formula C19H17Cl3N2O5S and a molecular weight of 491.78 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
PubChem CID16523234
Molecular FormulaC19H17Cl3N2O5S
Molecular Weight491.78 g/mol
Exact Mass489.99
IUPAC Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
SMILESO=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H17Cl3N2O5S/c20-14-1-3-17(4-2-14)30(27,28)24-7-5-23(6-8-24)18(25)12-29-19(26)13-9-15(21)11-16(22)10-13/h1-4,9-11H,5-8,12H2
InChIKeyLSAMLQXRCXTDAT-UHFFFAOYSA-N
XLogP3.34
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.78
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523107
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 16516084
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2645934
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 16523439
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-ethoxyacetate
CID 8709251
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27451628
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528254
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 4850064

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate?
The IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate (CID 16523234) is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate?
The canonical SMILES for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate is O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate?
The InChIKey is LSAMLQXRCXTDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O5S/c20-14-1-3-17(4-2-14)30(27,28)24-7-5-23(6-8-24)18(25)12-29-19(26)13-9-15(21)11-16(22)10-13/h1-4,9-11H,5-8,12H2.
What are the key properties of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate?
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate has a molecular weight of 491.78 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 16523234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).