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

C20H21ClN2O4S — CID 8924571

IUPAC(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-27-18-6-8-19(9-7-18)28(25,26)23-13-11-22(12-14-23)20(24)10-5-16-3-2-4-17(21)15-16/h2-10,15H,11-14H2,1H3/b10-5+
InChIKeyOCYKVPUUJZPMBX-BJMVGYQFSA-N
MW420.92 g/mol
LogP2.89
Rot. Bonds5

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

(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 8924571) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID8924571
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-27-18-6-8-19(9-7-18)28(25,26)23-13-11-22(12-14-23)20(24)10-5-16-3-2-4-17(21)15-16/h2-10,15H,11-14H2,1H3/b10-5+
InChIKeyOCYKVPUUJZPMBX-BJMVGYQFSA-N
XLogP2.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.89
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-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26203908
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 78773157
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868796
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 42965375
(E)-3-(1-benzofuran-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 33315906
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 55527087
3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78780077
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26872326

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 8924571) is (E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is OCYKVPUUJZPMBX-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-27-18-6-8-19(9-7-18)28(25,26)23-13-11-22(12-14-23)20(24)10-5-16-3-2-4-17(21)15-16/h2-10,15H,11-14H2,1H3/b10-5+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 420.92 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 8924571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).