4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid

C17H12F3N3O4S — CID 108819347

IUPAC4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)12-1-3-13(4-2-12)22-10-11(9-21)16(24)23-14-5-7-15(8-6-14)28(25,26)27/h1-8,10,22H,(H,23,24)(H,25,26,27)/b11-10-
InChIKeyHSTZLWPHCRQMJO-KHPPLWFESA-N
MW411.36 g/mol
LogP3.41
Rot. Bonds5

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

4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819347) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819347
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid
SMILESN#C/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)12-1-3-13(4-2-12)22-10-11(9-21)16(24)23-14-5-7-15(8-6-14)28(25,26)27/h1-8,10,22H,(H,23,24)(H,25,26,27)/b11-10-
InChIKeyHSTZLWPHCRQMJO-KHPPLWFESA-N
XLogP3.41
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.41
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

4-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819038
4-[[(Z)-2-cyano-3-(3,4-dimethylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819202
4-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819227
(Z)-2-cyano-3-(4-fluoroanilino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841821
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108859834
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819232
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108824566
4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819335
4-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819210
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819176
4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819164

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid (CID 108819347) is 4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid is N#C/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is HSTZLWPHCRQMJO-KHPPLWFESA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)12-1-3-13(4-2-12)22-10-11(9-21)16(24)23-14-5-7-15(8-6-14)28(25,26)27/h1-8,10,22H,(H,23,24)(H,25,26,27)/b11-10-.
What are the key properties of 4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid?
4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 411.36 g/mol, XLogP of 3.41, 5 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-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).