ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate

C20H21N3O4S — CID 3644329

IUPACethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C20H21N3O4S/c1-4-27-20(24)16(12-21)13-22-18-7-5-6-8-19(18)23-28(25,26)17-10-9-14(2)15(3)11-17/h5-11,13,22-23H,4H2,1-3H3
InChIKeyBDEWMQMQZXANCZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.49
Rot. Bonds7

About ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate

ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate (PubChem CID 3644329) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate
PubChem CID3644329
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C20H21N3O4S/c1-4-27-20(24)16(12-21)13-22-18-7-5-6-8-19(18)23-28(25,26)17-10-9-14(2)15(3)11-17/h5-11,13,22-23H,4H2,1-3H3
InChIKeyBDEWMQMQZXANCZ-UHFFFAOYSA-N
XLogP3.49
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
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'}

Analyze ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]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-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate
CID 7594504
ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate
CID 47006139
ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate
CID 26949777
ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate
CID 18268064
ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate
CID 16553789
ethyl (E)-3-[3-[(3-chlorophenyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
CID 8811209
ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate
CID 8811884
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl (E)-2-cyano-3-[3-[(4-methoxyphenyl)sulfamoyl]anilino]prop-2-enoate
CID 8811221
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate (CID 3644329) is ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate is CCOC(=O)C(C#N)=CNc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate?
The InChIKey is BDEWMQMQZXANCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-27-20(24)16(12-21)13-22-18-7-5-6-8-19(18)23-28(25,26)17-10-9-14(2)15(3)11-17/h5-11,13,22-23H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate?
ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate has a molecular weight of 399.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate is sourced from PubChem (CID 3644329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).