2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

C17H14FN3O3S — CID 72686777

IUPAC2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1F
InChIInChI=1S/C17H14FN3O3S/c1-11-8-12(2-7-16(11)18)9-13(10-19)17(22)21-14-3-5-15(6-4-14)25(20,23)24/h2-9H,1H3,(H,21,22)(H2,20,23,24)
InChIKeyPJPPQJOBHXHJRM-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.33
Rot. Bonds4

About 2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 72686777) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID72686777
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1F
InChIInChI=1S/C17H14FN3O3S/c1-11-8-12(2-7-16(11)18)9-13(10-19)17(22)21-14-3-5-15(6-4-14)25(20,23)24/h2-9H,1H3,(H,21,22)(H2,20,23,24)
InChIKeyPJPPQJOBHXHJRM-UHFFFAOYSA-N
XLogP2.33
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24582767
(E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 16959709
[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate
CID 1070909
(Z)-2-cyano-3-(4-fluoroanilino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841821
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070982
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 876890
ethyl 4-[[(E)-2-cyano-3-(3,4-difluorophenyl)prop-2-enoyl]amino]benzoate
CID 27129880
[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 3137911
2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070945
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070943
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333694
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070910

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (CID 72686777) is 2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1F.
What is the InChIKey of 2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is PJPPQJOBHXHJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-11-8-12(2-7-16(11)18)9-13(10-19)17(22)21-14-3-5-15(6-4-14)25(20,23)24/h2-9H,1H3,(H,21,22)(H2,20,23,24).
What are the key properties of 2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 359.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 72686777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).