ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate

C24H26N4O5S — CID 108827224

IUPACethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H26N4O5S/c1-3-33-24(30)21-6-4-5-7-22(21)26-23(29)19(16-25)17-27-12-14-28(15-13-27)34(31,32)20-10-8-18(2)9-11-20/h4-11,17H,3,12-15H2,1-2H3,(H,26,29)/b19-17-
InChIKeyMIVCMHBMJGEWPS-ZPHPHTNESA-N
MW482.56 g/mol
LogP2.52
Rot. Bonds7

About ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate

ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate (PubChem CID 108827224) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate
PubChem CID108827224
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Nameethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H26N4O5S/c1-3-33-24(30)21-6-4-5-7-22(21)26-23(29)19(16-25)17-27-12-14-28(15-13-27)34(31,32)20-10-8-18(2)9-11-20/h4-11,17H,3,12-15H2,1-2H3,(H,26,29)/b19-17-
InChIKeyMIVCMHBMJGEWPS-ZPHPHTNESA-N
XLogP2.52
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[(Z)-2-cyano-3-morpholin-4-ylprop-2-enoyl]amino]benzoate
CID 108826936
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108843541
(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylprop-2-enamide
CID 108829823
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108856955
(Z)-N-(3-butoxypropyl)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enamide
CID 108837251
methyl 2-[[(Z)-2-cyano-3-(4-formylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851633
methyl 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851533
butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate
CID 108856116
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
CID 108820512
ethyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108827071
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate (CID 108827224) is ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate?
The InChIKey is MIVCMHBMJGEWPS-ZPHPHTNESA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-3-33-24(30)21-6-4-5-7-22(21)26-23(29)19(16-25)17-27-12-14-28(15-13-27)34(31,32)20-10-8-18(2)9-11-20/h4-11,17H,3,12-15H2,1-2H3,(H,26,29)/b19-17-.
What are the key properties of ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate?
ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 482.56 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-2-cyano-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108827224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).