4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid

C19H20N4O4S — CID 108819241

IUPAC4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)CCc1ccncc1
InChIInChI=1S/C19H20N4O4S/c1-2-23(12-9-15-7-10-21-11-8-15)14-16(13-20)19(24)22-17-3-5-18(6-4-17)28(25,26)27/h3-8,10-11,14H,2,9,12H2,1H3,(H,22,24)(H,25,26,27)/b16-14-
InChIKeyLABKHTQJHIHQCX-PEZBUJJGSA-N
MW400.46 g/mol
LogP2.24
Rot. Bonds8

About 4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid

4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819241) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819241
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)CCc1ccncc1
InChIInChI=1S/C19H20N4O4S/c1-2-23(12-9-15-7-10-21-11-8-15)14-16(13-20)19(24)22-17-3-5-18(6-4-17)28(25,26)27/h3-8,10-11,14H,2,9,12H2,1H3,(H,22,24)(H,25,26,27)/b16-14-
InChIKeyLABKHTQJHIHQCX-PEZBUJJGSA-N
XLogP2.24
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.24
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid with MolForge

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Related Compounds

4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819164
(Z)-N-benzyl-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enamide
CID 108842279
4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819294
(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853049
(E)-2-cyano-3-(dimethylamino)-N-pyridin-4-ylprop-2-enamide
CID 2799818
(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848978
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819232
4-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819068
4-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819227
(Z)-N-(4-aminophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108818136
(Z)-N-(4-chlorophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108860870
4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid
CID 108823316

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid (CID 108819241) is 4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid is CCN(/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)CCc1ccncc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is LABKHTQJHIHQCX-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-2-23(12-9-15-7-10-21-11-8-15)14-16(13-20)19(24)22-17-3-5-18(6-4-17)28(25,26)27/h3-8,10-11,14H,2,9,12H2,1H3,(H,22,24)(H,25,26,27)/b16-14-.
What are the key properties of 4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid?
4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 400.46 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).