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

C24H22ClN3O5S — CID 2535423

IUPAC[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H22ClN3O5S/c25-19-6-10-21(11-7-19)34(31,32)28-15-13-27(14-16-28)23(29)17-33-24(30)12-9-20-8-5-18-3-1-2-4-22(18)26-20/h1-12H,13-17H2/b12-9+
InChIKeyHFYQKLVKWILVNS-FMIVXFBMSA-N
MW499.98 g/mol
LogP2.98
Rot. Bonds6

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

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 2535423) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID2535423
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Name[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H22ClN3O5S/c25-19-6-10-21(11-7-19)34(31,32)28-15-13-27(14-16-28)23(29)17-33-24(30)12-9-20-8-5-18-3-1-2-4-22(18)26-20/h1-12H,13-17H2/b12-9+
InChIKeyHFYQKLVKWILVNS-FMIVXFBMSA-N
XLogP2.98
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-chlorophenyl)prop-2-enoate
CID 42965375
[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18273436
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848316
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
CID 2440581
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-quinazolin-4-yloxyethanone
CID 2125605
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
[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-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 6893011
2-[(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2111225
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523107

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 2535423) is [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is O=C(/C=C/c1ccc2ccccc2n1)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-quinolin-2-ylprop-2-enoate?
The InChIKey is HFYQKLVKWILVNS-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c25-19-6-10-21(11-7-19)34(31,32)28-15-13-27(14-16-28)23(29)17-33-24(30)12-9-20-8-5-18-3-1-2-4-22(18)26-20/h1-12H,13-17H2/b12-9+.
What are the key properties of [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 499.98 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 2535423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).