(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide

C20H17N3O4S — CID 9334274

IUPAC(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCCc1oc2ccccc2c1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H17N3O4S/c1-2-18-17(16-5-3-4-6-19(16)27-18)11-13(12-21)20(24)23-14-7-9-15(10-8-14)28(22,25)26/h3-11H,2H2,1H3,(H,23,24)(H2,22,25,26)/b13-11+
InChIKeyISGIYCPDNVZTPJ-ACCUITESSA-N
MW395.44 g/mol
LogP3.19
Rot. Bonds5

About (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 9334274) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID9334274
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCCc1oc2ccccc2c1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H17N3O4S/c1-2-18-17(16-5-3-4-6-19(16)27-18)11-13(12-21)20(24)23-14-7-9-15(10-8-14)28(22,25)26/h3-11H,2H2,1H3,(H,23,24)(H2,22,25,26)/b13-11+
InChIKeyISGIYCPDNVZTPJ-ACCUITESSA-N
XLogP3.19
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
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'}

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Related Compounds

(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-prop-2-enylprop-2-enamide
CID 9334013
(E)-2-cyano-3-(furan-2-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 788171
2-cyano-N-(4-sulfamoylphenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 3137858
2-cyano-N-(4-ethylphenyl)-3-(2-hydroxynaphthalen-1-yl)prop-2-enamide
CID 1274989
(Z)-2-cyano-3-(N-methylanilino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841875
(Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 5437836
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108849212
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108842053
2-cyano-3-(2-hydroxynaphthalen-1-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1269810
(E)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24582767
2-cyano-3-(4-fluoro-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 72686777
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 3137908

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide (CID 9334274) is (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide is CCc1oc2ccccc2c1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is ISGIYCPDNVZTPJ-ACCUITESSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-2-18-17(16-5-3-4-6-19(16)27-18)11-13(12-21)20(24)23-14-7-9-15(10-8-14)28(22,25)26/h3-11H,2H2,1H3,(H,23,24)(H2,22,25,26)/b13-11+.
What are the key properties of (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 395.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-ethyl-1-benzofuran-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 9334274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).