4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid

C20H21N3O6S — CID 108836151

IUPAC4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc(S(=O)(=O)O)cc2)cc1OC
InChIInChI=1S/C20H21N3O6S/c1-28-18-8-3-14(11-19(18)29-2)9-10-22-20(24)15(12-21)13-23-16-4-6-17(7-5-16)30(25,26)27/h3-8,11,13,23H,9-10H2,1-2H3,(H,22,24)(H,25,26,27)/b15-13-
InChIKeyVQXQFAJKLPWMMJ-SQFISAMPSA-N
MW431.47 g/mol
LogP2.13
Rot. Bonds9

About 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid

4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid (PubChem CID 108836151) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid
PubChem CID108836151
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc(S(=O)(=O)O)cc2)cc1OC
InChIInChI=1S/C20H21N3O6S/c1-28-18-8-3-14(11-19(18)29-2)9-10-22-20(24)15(12-21)13-23-16-4-6-17(7-5-16)30(25,26)27/h3-8,11,13,23H,9-10H2,1-2H3,(H,22,24)(H,25,26,27)/b15-13-
InChIKeyVQXQFAJKLPWMMJ-SQFISAMPSA-N
XLogP2.13
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.13
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid 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

(Z)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide
CID 108836388
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108836354
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108836492
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836283
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-ylprop-2-enamide
CID 108836217
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108836161
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836498

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid (CID 108836151) is 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid is COc1ccc(CCNC(=O)/C(C#N)=C\Nc2ccc(S(=O)(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
The InChIKey is VQXQFAJKLPWMMJ-SQFISAMPSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-28-18-8-3-14(11-19(18)29-2)9-10-22-20(24)15(12-21)13-23-16-4-6-17(7-5-16)30(25,26)27/h3-8,11,13,23H,9-10H2,1-2H3,(H,22,24)(H,25,26,27)/b15-13-.
What are the key properties of 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid?
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid has a molecular weight of 431.47 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108836151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).