(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C21H23ClN2O4S — CID 26203908

IUPAC(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-16-3-4-17(15-20(16)22)5-10-21(25)23-11-13-24(14-12-23)29(26,27)19-8-6-18(28-2)7-9-19/h3-10,15H,11-14H2,1-2H3/b10-5+
InChIKeyWKPLAIRUEUUKNZ-BJMVGYQFSA-N
MW434.95 g/mol
LogP3.20
Rot. Bonds5

About (E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 26203908) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID26203908
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-16-3-4-17(15-20(16)22)5-10-21(25)23-11-13-24(14-12-23)29(26,27)19-8-6-18(28-2)7-9-19/h3-10,15H,11-14H2,1-2H3/b10-5+
InChIKeyWKPLAIRUEUUKNZ-BJMVGYQFSA-N
XLogP3.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.20
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

(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924571
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868796
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868023
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
(E)-3-(1-benzofuran-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 33315906
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9335253
1-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 50876377
(E)-3-(3,4-dichlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868497
3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 78773157

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 26203908) is (E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C)c(Cl)c3)CC2)cc1.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is WKPLAIRUEUUKNZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-16-3-4-17(15-20(16)22)5-10-21(25)23-11-13-24(14-12-23)29(26,27)19-8-6-18(28-2)7-9-19/h3-10,15H,11-14H2,1-2H3/b10-5+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 434.95 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26203908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).