(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

C19H19N3O6S — CID 8866559

IUPAC(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19N3O6S/c1-26-16-10-18(28-3)17(27-2)9-12(16)8-13(11-20)19(23)22-14-4-6-15(7-5-14)29(21,24)25/h4-10H,1-3H3,(H,22,23)(H2,21,24,25)/b13-8+
InChIKeyWFKLLUHEUUFMSI-MDWZMJQESA-N
MW417.44 g/mol
LogP1.91
Rot. Bonds7

About (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 8866559) 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-(2,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID8866559
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19N3O6S/c1-26-16-10-18(28-3)17(27-2)9-12(16)8-13(11-20)19(23)22-14-4-6-15(7-5-14)29(21,24)25/h4-10H,1-3H3,(H,22,23)(H2,21,24,25)/b13-8+
InChIKeyWFKLLUHEUUFMSI-MDWZMJQESA-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

(2E)-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1294363
(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
(2E)-2-cyano-3-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 17371280
(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 71578500
(2E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070919
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070928
(2E)-3-(2,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1178394
(E)-N-(4-sulfamoylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1655994
N-[4-(dimethylsulfamoyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2672892
N-[3-(dimethylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 4989645
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 5765789

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (CID 8866559) is (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is WFKLLUHEUUFMSI-MDWZMJQESA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-26-16-10-18(28-3)17(27-2)9-12(16)8-13(11-20)19(23)22-14-4-6-15(7-5-14)29(21,24)25/h4-10H,1-3H3,(H,22,23)(H2,21,24,25)/b13-8+.
What are the key properties of (E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,5-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-(2,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 8866559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).