1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one

C22H20ClN3O3S — CID 55510581

IUPAC1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccc2cccnc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H20ClN3O3S/c23-19-7-2-8-20(16-19)30(28,29)26-14-12-25(13-15-26)21(27)10-9-18-5-1-4-17-6-3-11-24-22(17)18/h1-11,16H,12-15H2
InChIKeyDQLHRGJZTJJEBC-UHFFFAOYSA-N
MW441.94 g/mol
LogP3.43
Rot. Bonds4

About 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one

1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one (PubChem CID 55510581) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
PubChem CID55510581
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccc2cccnc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H20ClN3O3S/c23-19-7-2-8-20(16-19)30(28,29)26-14-12-25(13-15-26)21(27)10-9-18-5-1-4-17-6-3-11-24-22(17)18/h1-11,16H,12-15H2
InChIKeyDQLHRGJZTJJEBC-UHFFFAOYSA-N
XLogP3.43
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 55510949
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 55510722
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608208
(E)-3-(2-chlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-quinolin-8-ylprop-2-en-1-one
CID 47019082
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
(E)-3-(2,3-dichlorophenyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26869539
(2S)-3-methyl-2-[4-[(E)-3-quinolin-8-ylprop-2-enoyl]piperazin-1-yl]butanenitrile
CID 95140332
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924571
(E)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 24627113

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?
The IUPAC name of 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one (CID 55510581) is 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?
The canonical SMILES for 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one is O=C(C=Cc1cccc2cccnc12)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?
The InChIKey is DQLHRGJZTJJEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-19-7-2-8-20(16-19)30(28,29)26-14-12-25(13-15-26)21(27)10-9-18-5-1-4-17-6-3-11-24-22(17)18/h1-11,16H,12-15H2.
What are the key properties of 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one has a molecular weight of 441.94 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one is sourced from PubChem (CID 55510581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).