(Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C20H27N5O3S — CID 108862128

IUPAC(Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(/C=C(/C#N)C(=O)N3CCN(C)CC3)CC2)cc1
InChIInChI=1S/C20H27N5O3S/c1-17-3-5-19(6-4-17)29(27,28)25-13-9-23(10-14-25)16-18(15-21)20(26)24-11-7-22(2)8-12-24/h3-6,16H,7-14H2,1-2H3/b18-16-
InChIKeyWJAYSDVTYMYJPS-VLGSPTGOSA-N
MW417.54 g/mol
LogP0.48
Rot. Bonds4

About (Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862128) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is (Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108862128
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name(Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(/C=C(/C#N)C(=O)N3CCN(C)CC3)CC2)cc1
InChIInChI=1S/C20H27N5O3S/c1-17-3-5-19(6-4-17)29(27,28)25-13-9-23(10-14-25)16-18(15-21)20(26)24-11-7-22(2)8-12-24/h3-6,16H,7-14H2,1-2H3/b18-16-
InChIKeyWJAYSDVTYMYJPS-VLGSPTGOSA-N
XLogP0.48
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile
CID 108862126
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
CID 108861889
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide
CID 108829823
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-piperidin-1-ylprop-2-enenitrile
CID 108861890
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108843541
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108856955
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815679
(Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108837251
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 108862128) is (Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is Cc1ccc(S(=O)(=O)N2CCN(/C=C(/C#N)C(=O)N3CCN(C)CC3)CC2)cc1.
What is the InChIKey of (Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is WJAYSDVTYMYJPS-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-17-3-5-19(6-4-17)29(27,28)25-13-9-23(10-14-25)16-18(15-21)20(26)24-11-7-22(2)8-12-24/h3-6,16H,7-14H2,1-2H3/b18-16-.
What are the key properties of (Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 417.54 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).