(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one

C17H16Cl2N2O3S2 — CID 24608160

IUPAC(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16Cl2N2O3S2/c18-13-1-5-15(6-2-13)26(23,24)21-11-9-20(10-12-21)17(22)8-4-14-3-7-16(19)25-14/h1-8H,9-12H2/b8-4+
InChIKeyGWUSNEROSQTICT-XBXARRHUSA-N
MW431.37 g/mol
LogP3.60
Rot. Bonds4

About (E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one

(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one (PubChem CID 24608160) has the molecular formula C17H16Cl2N2O3S2 and a molecular weight of 431.37 g/mol. Its IUPAC name is (E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
PubChem CID24608160
Molecular FormulaC17H16Cl2N2O3S2
Molecular Weight431.37 g/mol
Exact Mass430.00
IUPAC Name(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16Cl2N2O3S2/c18-13-1-5-15(6-2-13)26(23,24)21-11-9-20(10-12-21)17(22)8-4-14-3-7-16(19)25-14/h1-8H,9-12H2/b8-4+
InChIKeyGWUSNEROSQTICT-XBXARRHUSA-N
XLogP3.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.60
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-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8700205
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one
CID 36706693
(E)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26869435
(E)-3-(5-chlorothiophen-2-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80707222
(E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 60591834
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215258
(E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride
CID 22710726
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496065
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one (CID 24608160) is (E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The InChIKey is GWUSNEROSQTICT-XBXARRHUSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S2/c18-13-1-5-15(6-2-13)26(23,24)21-11-9-20(10-12-21)17(22)8-4-14-3-7-16(19)25-14/h1-8H,9-12H2/b8-4+.
What are the key properties of (E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one has a molecular weight of 431.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 24608160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).