4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid

C19H19N3O4S — CID 108819369

IUPAC4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCc1ccccc1CCN/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H19N3O4S/c1-14-4-2-3-5-15(14)10-11-21-13-16(12-20)19(23)22-17-6-8-18(9-7-17)27(24,25)26/h2-9,13,21H,10-11H2,1H3,(H,22,23)(H,24,25,26)/b16-13-
InChIKeyXDBHQAJFCLBJIP-SSZFMOIBSA-N
MW385.45 g/mol
LogP2.42
Rot. Bonds7

About 4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid

4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819369) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819369
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCc1ccccc1CCN/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H19N3O4S/c1-14-4-2-3-5-15(14)10-11-21-13-16(12-20)19(23)22-17-6-8-18(9-7-17)27(24,25)26/h2-9,13,21H,10-11H2,1H3,(H,22,23)(H,24,25,26)/b16-13-
InChIKeyXDBHQAJFCLBJIP-SSZFMOIBSA-N
XLogP2.42
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819373
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842053
4-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819068
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108850971
4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819300
4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819377
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819232
4-[[(Z)-2-cyano-3-(3,4-dimethylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819202
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108860282
3-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817877
(Z)-N-benzhydryl-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108840582
(Z)-2-cyano-N-(4-fluorophenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108852081

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid (CID 108819369) is 4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid is Cc1ccccc1CCN/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is XDBHQAJFCLBJIP-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-14-4-2-3-5-15(14)10-11-21-13-16(12-20)19(23)22-17-6-8-18(9-7-17)27(24,25)26/h2-9,13,21H,10-11H2,1H3,(H,22,23)(H,24,25,26)/b16-13-.
What are the key properties of 4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid?
4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 385.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).