ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate

C22H24N2O4S — CID 25331502

IUPACethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1
InChIInChI=1S/C22H24N2O4S/c1-6-28-22(25)19(13-23)12-18-7-9-20(10-8-18)24-29(26,27)21-16(4)14(2)11-15(3)17(21)5/h7-12,24H,6H2,1-5H3/b19-12+
InChIKeyJLMSCAVHFZQHKC-XDHOZWIPSA-N
MW412.51 g/mol
LogP4.19
Rot. Bonds6

About ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate (PubChem CID 25331502) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate
PubChem CID25331502
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Nameethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1
InChIInChI=1S/C22H24N2O4S/c1-6-28-22(25)19(13-23)12-18-7-9-20(10-8-18)24-29(26,27)21-16(4)14(2)11-15(3)17(21)5/h7-12,24H,6H2,1-5H3/b19-12+
InChIKeyJLMSCAVHFZQHKC-XDHOZWIPSA-N
XLogP4.19
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate
CID 22706785
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate
CID 2384659
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
CID 139578158
potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
CID 135072604
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate (CID 25331502) is ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate?
The InChIKey is JLMSCAVHFZQHKC-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-6-28-22(25)19(13-23)12-18-7-9-20(10-8-18)24-29(26,27)21-16(4)14(2)11-15(3)17(21)5/h7-12,24H,6H2,1-5H3/b19-12+.
What are the key properties of ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate has a molecular weight of 412.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 25331502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).