(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile

C20H20ClN3O3S — CID 7711746

IUPAC(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
SMILESCOc1ccc(S(=O)(=O)/C(C#N)=C/N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H20ClN3O3S/c1-27-18-5-7-19(8-6-18)28(25,26)20(14-22)15-23-9-11-24(12-10-23)17-4-2-3-16(21)13-17/h2-8,13,15H,9-12H2,1H3/b20-15+
InChIKeyXGNLLFDCNVEGIP-HMMYKYKNSA-N
MW417.92 g/mol
LogP3.31
Rot. Bonds5

About (E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile

(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile (PubChem CID 7711746) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is (E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
PubChem CID7711746
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
SMILESCOc1ccc(S(=O)(=O)/C(C#N)=C/N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H20ClN3O3S/c1-27-18-5-7-19(8-6-18)28(25,26)20(14-22)15-23-9-11-24(12-10-23)17-4-2-3-16(21)13-17/h2-8,13,15H,9-12H2,1H3/b20-15+
InChIKeyXGNLLFDCNVEGIP-HMMYKYKNSA-N
XLogP3.31
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 54472318
(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile
CID 6021673
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815215
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108828618
[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-(4-methoxyphenyl)methanone
CID 44624183
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847176
3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 7709891
2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 7693920
methyl 3-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-enoate
CID 79889359
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849414
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 44901895
4-(3-methoxyphenyl)piperazine-1-carbaldehyde
CID 22945750

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile (CID 7711746) is (E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile is COc1ccc(S(=O)(=O)/C(C#N)=C/N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of (E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile?
The InChIKey is XGNLLFDCNVEGIP-HMMYKYKNSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-27-18-5-7-19(8-6-18)28(25,26)20(14-22)15-23-9-11-24(12-10-23)17-4-2-3-16(21)13-17/h2-8,13,15H,9-12H2,1H3/b20-15+.
What are the key properties of (E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile?
(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile has a molecular weight of 417.92 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 7711746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).