4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid

C18H17N3O4S — CID 108819097

IUPAC4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCC(N/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)c1ccccc1
InChIInChI=1S/C18H17N3O4S/c1-13(14-5-3-2-4-6-14)20-12-15(11-19)18(22)21-16-7-9-17(10-8-16)26(23,24)25/h2-10,12-13,20H,1H3,(H,21,22)(H,23,24,25)/b15-12-
InChIKeyVNESHMUJOKRFGQ-QINSGFPZSA-N
MW371.42 g/mol
LogP2.63
Rot. Bonds6

About 4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid

4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819097) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819097
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid
SMILESCC(N/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)c1ccccc1
InChIInChI=1S/C18H17N3O4S/c1-13(14-5-3-2-4-6-14)20-12-15(11-19)18(22)21-16-7-9-17(10-8-16)26(23,24)25/h2-10,12-13,20H,1H3,(H,21,22)(H,23,24,25)/b15-12-
InChIKeyVNESHMUJOKRFGQ-QINSGFPZSA-N
XLogP2.63
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methylphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108817232
(Z)-N-(2-chlorophenyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108824317
(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108816487
4-[[(Z)-2-cyano-3-(3,4-dimethylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819202
(Z)-2-cyano-N-(2-methoxyphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108820961
4-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819038
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108827319
4-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819369
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819232
(Z)-3-(benzhydrylamino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852928
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108854419
4-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819227

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid (CID 108819097) is 4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid is CC(N/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is VNESHMUJOKRFGQ-QINSGFPZSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-13(14-5-3-2-4-6-14)20-12-15(11-19)18(22)21-16-7-9-17(10-8-16)26(23,24)25/h2-10,12-13,20H,1H3,(H,21,22)(H,23,24,25)/b15-12-.
What are the key properties of 4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid?
4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 371.42 g/mol, XLogP of 2.63, 6 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-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).