(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide

C19H19N3O6S — CID 71578500

IUPAC(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIInChI=1S/C19H19N3O6S/c1-26-14-9-17(27-2)16(18(10-14)28-3)8-12(11-20)19(23)22-13-4-6-15(7-5-13)29(21,24)25/h4-10H,1-3H3,(H,22,23)(H2,21,24,25)/b12-8+
InChIKeyDMEDOIYACSTDCK-XYOKQWHBSA-N
MW417.44 g/mol
LogP1.91
Rot. Bonds7

About (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide (PubChem CID 71578500) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
PubChem CID71578500
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIInChI=1S/C19H19N3O6S/c1-26-14-9-17(27-2)16(18(10-14)28-3)8-12(11-20)19(23)22-13-4-6-15(7-5-13)29(21,24)25/h4-10H,1-3H3,(H,22,23)(H2,21,24,25)/b12-8+
InChIKeyDMEDOIYACSTDCK-XYOKQWHBSA-N
XLogP1.91
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)acetamide
CID 822776
(2E)-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1294363
2-(7-Methoxy-2-Oxo-2h-Chromen-4-Yl)-N-(4-Sulfamoylphenyl)acetamide
CID 41180562
(2E)-2-cyano-3-(2-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070922
(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8281641
(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8866559
(2E)-2-cyano-3-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 17371280
(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 25981084
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
CID 155521462
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 3501685
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 4967432
(E)-3-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 922062

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide (CID 71578500) is (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)c(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1.
What is the InChIKey of (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide?
The InChIKey is DMEDOIYACSTDCK-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-26-14-9-17(27-2)16(18(10-14)28-3)8-12(11-20)19(23)22-13-4-6-15(7-5-13)29(21,24)25/h4-10H,1-3H3,(H,22,23)(H2,21,24,25)/b12-8+.
What are the key properties of (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide has a molecular weight of 417.44 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 71578500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).