[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

C21H20Cl2N2O5S — CID 42965375

IUPAC[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Cl)c1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H20Cl2N2O5S/c22-17-5-7-19(8-6-17)31(28,29)25-12-10-24(11-13-25)20(26)15-30-21(27)9-4-16-2-1-3-18(23)14-16/h1-9,14H,10-13,15H2/b9-4+
InChIKeyDINMEKFKHNXORB-RUDMXATFSA-N
MW483.37 g/mol
LogP3.08
Rot. Bonds6

About [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 42965375) has the molecular formula C21H20Cl2N2O5S and a molecular weight of 483.37 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID42965375
Molecular FormulaC21H20Cl2N2O5S
Molecular Weight483.37 g/mol
Exact Mass482.05
IUPAC Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Cl)c1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H20Cl2N2O5S/c22-17-5-7-19(8-6-17)31(28,29)25-12-10-24(11-13-25)20(26)15-30-21(27)9-4-16-2-1-3-18(23)14-16/h1-9,14H,10-13,15H2/b9-4+
InChIKeyDINMEKFKHNXORB-RUDMXATFSA-N
XLogP3.08
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 2535423
(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924571
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523234
1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one
CID 175377895
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523107
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 71953849
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2645934
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55397103
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-ethoxyacetate
CID 8709251
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787148

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 42965375) is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Cl)c1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is DINMEKFKHNXORB-RUDMXATFSA-N. The full InChI is InChI=1S/C21H20Cl2N2O5S/c22-17-5-7-19(8-6-17)31(28,29)25-12-10-24(11-13-25)20(26)15-30-21(27)9-4-16-2-1-3-18(23)14-16/h1-9,14H,10-13,15H2/b9-4+.
What are the key properties of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 483.37 g/mol, XLogP of 3.08, 6 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] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 42965375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).