3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide

C23H20FN3O4S — CID 22458374

IUPAC3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=O)c1
InChIInChI=1S/C23H20FN3O4S/c1-14(16-5-4-6-17(13-16)22(25)28)21(24)23(29)27-18-11-9-15(10-12-18)19-7-2-3-8-20(19)32(26,30)31/h2-13H,1H3,(H2,25,28)(H,27,29)(H2,26,30,31)/b21-14+
InChIKeyYWLDVUUVINQDBI-KGENOOAVSA-N
MW453.50 g/mol
LogP3.44
Rot. Bonds6

About 3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide

3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide (PubChem CID 22458374) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide.

Molecular Properties

Compound Name3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide
PubChem CID22458374
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=O)c1
InChIInChI=1S/C23H20FN3O4S/c1-14(16-5-4-6-17(13-16)22(25)28)21(24)23(29)27-18-11-9-15(10-12-18)19-7-2-3-8-20(19)32(26,30)31/h2-13H,1H3,(H2,25,28)(H,27,29)(H2,26,30,31)/b21-14+
InChIKeyYWLDVUUVINQDBI-KGENOOAVSA-N
XLogP3.44
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide?
The IUPAC name of 3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide (CID 22458374) is 3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide.
What is the SMILES notation for 3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide?
The canonical SMILES for 3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide is C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide?
The InChIKey is YWLDVUUVINQDBI-KGENOOAVSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-14(16-5-4-6-17(13-16)22(25)28)21(24)23(29)27-18-11-9-15(10-12-18)19-7-2-3-8-20(19)32(26,30)31/h2-13H,1H3,(H2,25,28)(H,27,29)(H2,26,30,31)/b21-14+.
What are the key properties of 3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide?
3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide has a molecular weight of 453.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-fluoro-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-en-2-yl]benzamide is sourced from PubChem (CID 22458374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).