(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one

C21H20Cl2N2O2S — CID 11144584

IUPAC(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C21H20Cl2N2O2S/c1-15(26)24-10-12-25(13-11-24)21(27)9-4-16-2-6-18(7-3-16)28-20-8-5-17(22)14-19(20)23/h2-9,14H,10-13H2,1H3/b9-4+
InChIKeyOETDRVYVOIBIRN-RUDMXATFSA-N
MW435.38 g/mol
LogP4.85
Rot. Bonds4

About (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one

(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one (PubChem CID 11144584) has the molecular formula C21H20Cl2N2O2S and a molecular weight of 435.38 g/mol. Its IUPAC name is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one
PubChem CID11144584
Molecular FormulaC21H20Cl2N2O2S
Molecular Weight435.38 g/mol
Exact Mass434.06
IUPAC Name(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C21H20Cl2N2O2S/c1-15(26)24-10-12-25(13-11-24)21(27)9-4-16-2-6-18(7-3-16)28-20-8-5-17(22)14-19(20)23/h2-9,14H,10-13H2,1H3/b9-4+
InChIKeyOETDRVYVOIBIRN-RUDMXATFSA-N
XLogP4.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-Chloro-4-(2,4-dichloro-phenylsulfanyl)-phenyl]-N,N-bis-(2-hydroxy-ethyl)-acrylamide
CID 9911451
(E)-1-(4-acetylpiperazin-1-yl)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one
CID 9934394
(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 9910479
(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 9867958
3-[2-(2,4-Dichloro-phenylsulfanyl)-phenyl]-N,N-bis-(2-hydroxy-ethyl)-acrylamide
CID 10669348
3-[2-(2,4-Dichloro-phenylsulfanyl)-phenyl]-1-morpholin-4-yl-propenone
CID 10739377
3-[3-(2,4-Dichloro-phenylsulfanyl)-phenyl]-1-morpholin-4-yl-propenone
CID 10739378
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 10816124
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10816955
3-[3-(2,4-Dichloro-phenylsulfanyl)-phenyl]-N,N-bis-(2-hydroxy-ethyl)-acrylamide
CID 10835474
(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 9847598
(E)-3-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 9849405

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one (CID 11144584) is (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one is CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)cc2)CC1.
What is the InChIKey of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one?
The InChIKey is OETDRVYVOIBIRN-RUDMXATFSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2S/c1-15(26)24-10-12-25(13-11-24)21(27)9-4-16-2-6-18(7-3-16)28-20-8-5-17(22)14-19(20)23/h2-9,14H,10-13H2,1H3/b9-4+.
What are the key properties of (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one?
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one has a molecular weight of 435.38 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2,4-dichlorophenyl)sulfanylphenyl]prop-2-en-1-one is sourced from PubChem (CID 11144584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).