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

C16H14N4O4S — CID 108819164

IUPAC4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/NCc1ccncc1)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H14N4O4S/c17-9-13(11-19-10-12-5-7-18-8-6-12)16(21)20-14-1-3-15(4-2-14)25(22,23)24/h1-8,11,19H,10H2,(H,20,21)(H,22,23,24)/b13-11-
InChIKeyPJEBLXSIDOHQJW-QBFSEMIESA-N
MW358.38 g/mol
LogP1.46
Rot. Bonds6

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

4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819164) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819164
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/NCc1ccncc1)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H14N4O4S/c17-9-13(11-19-10-12-5-7-18-8-6-12)16(21)20-14-1-3-15(4-2-14)25(22,23)24/h1-8,11,19H,10H2,(H,20,21)(H,22,23,24)/b13-11-
InChIKeyPJEBLXSIDOHQJW-QBFSEMIESA-N
XLogP1.46
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.46
H-Bond Donors ≤ 53
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'}

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Related Compounds

(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108855605
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819232
ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108824012
4-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819068
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108821788
4-[[(Z)-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819241
4-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819227
4-[[(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819300
4-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819038
4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819377
4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819347

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid (CID 108819164) is 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid is N#C/C(=C/NCc1ccncc1)C(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is PJEBLXSIDOHQJW-QBFSEMIESA-N. The full InChI is InChI=1S/C16H14N4O4S/c17-9-13(11-19-10-12-5-7-18-8-6-12)16(21)20-14-1-3-15(4-2-14)25(22,23)24/h1-8,11,19H,10H2,(H,20,21)(H,22,23,24)/b13-11-.
What are the key properties of 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid?
4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 358.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).