(E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one

C17H20Cl2N2O3S — CID 8857598

IUPAC(E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H20Cl2N2O3S/c18-14-3-1-13(16(19)11-14)2-4-17(22)21-8-6-20(7-9-21)15-5-10-25(23,24)12-15/h1-4,11,15H,5-10,12H2/b4-2+/t15-/m0/s1
InChIKeyUTBUPCGIBJSDRU-OMDKTOEGSA-N
MW403.33 g/mol
LogP2.34
Rot. Bonds3

About (E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 8857598) has the molecular formula C17H20Cl2N2O3S and a molecular weight of 403.33 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID8857598
Molecular FormulaC17H20Cl2N2O3S
Molecular Weight403.33 g/mol
Exact Mass402.06
IUPAC Name(E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H20Cl2N2O3S/c18-14-3-1-13(16(19)11-14)2-4-17(22)21-8-6-20(7-9-21)15-5-10-25(23,24)12-15/h1-4,11,15H,5-10,12H2/b4-2+/t15-/m0/s1
InChIKeyUTBUPCGIBJSDRU-OMDKTOEGSA-N
XLogP2.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 8857598) is (E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UTBUPCGIBJSDRU-OMDKTOEGSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3S/c18-14-3-1-13(16(19)11-14)2-4-17(22)21-8-6-20(7-9-21)15-5-10-25(23,24)12-15/h1-4,11,15H,5-10,12H2/b4-2+/t15-/m0/s1.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 403.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 8857598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).