1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one

C22H22Cl2N2O2S — CID 22023192

IUPAC1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one
SMILESC=CC(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O2S/c1-3-17(22(28)26-12-10-25(11-13-26)15(2)27)16-8-9-21(19(24)14-16)29-20-7-5-4-6-18(20)23/h3-9,14,17H,1,10-13H2,2H3
InChIKeyNWSUUSIQJDIXNJ-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.10
Rot. Bonds5

About 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one

1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one (PubChem CID 22023192) has the molecular formula C22H22Cl2N2O2S and a molecular weight of 449.40 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one
PubChem CID22023192
Molecular FormulaC22H22Cl2N2O2S
Molecular Weight449.40 g/mol
Exact Mass448.08
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one
SMILESC=CC(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccccc2Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O2S/c1-3-17(22(28)26-12-10-25(11-13-26)15(2)27)16-8-9-21(19(24)14-16)29-20-7-5-4-6-18(20)23/h3-9,14,17H,1,10-13H2,2H3
InChIKeyNWSUUSIQJDIXNJ-UHFFFAOYSA-N
XLogP5.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one (CID 22023192) is 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one is C=CC(C(=O)N1CCN(C(C)=O)CC1)c1ccc(Sc2ccccc2Cl)c(Cl)c1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one?
The InChIKey is NWSUUSIQJDIXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S/c1-3-17(22(28)26-12-10-25(11-13-26)15(2)27)16-8-9-21(19(24)14-16)29-20-7-5-4-6-18(20)23/h3-9,14,17H,1,10-13H2,2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one?
1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one has a molecular weight of 449.40 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[3-chloro-4-(2-chlorophenyl)sulfanylphenyl]but-3-en-1-one is sourced from PubChem (CID 22023192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).