ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate

C20H21N3O4S — CID 7594504

IUPACethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C20H21N3O4S/c1-3-15-9-11-17(12-10-15)28(25,26)23-19-8-6-5-7-18(19)22-14-16(13-21)20(24)27-4-2/h5-12,14,22-23H,3-4H2,1-2H3/b16-14+
InChIKeyAINBTLMQAKFQGT-JQIJEIRASA-N
MW399.47 g/mol
LogP3.43
Rot. Bonds8

About ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate

ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate (PubChem CID 7594504) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate
PubChem CID7594504
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C20H21N3O4S/c1-3-15-9-11-17(12-10-15)28(25,26)23-19-8-6-5-7-18(19)22-14-16(13-21)20(24)27-4-2/h5-12,14,22-23H,3-4H2,1-2H3/b16-14+
InChIKeyAINBTLMQAKFQGT-JQIJEIRASA-N
XLogP3.43
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.43
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 (E)-2-cyano-3-[2-[(4-ethylphenyl)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)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate
CID 26949777
ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate
CID 3644329
ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate
CID 47006139
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)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
CID 8812060
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
CID 75363765
ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
CID 8812502
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate (CID 7594504) is ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate?
The InChIKey is AINBTLMQAKFQGT-JQIJEIRASA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-15-9-11-17(12-10-15)28(25,26)23-19-8-6-5-7-18(19)22-14-16(13-21)20(24)27-4-2/h5-12,14,22-23H,3-4H2,1-2H3/b16-14+.
What are the key properties of ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate has a molecular weight of 399.47 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate is sourced from PubChem (CID 7594504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).