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

C18H17N3O5S — CID 1070928

IUPAC(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H17N3O5S/c1-25-16-8-3-12(10-17(16)26-2)9-13(11-19)18(22)21-14-4-6-15(7-5-14)27(20,23)24/h3-10H,1-2H3,(H,21,22)(H2,20,23,24)/b13-9+
InChIKeyNOMMDDJXQZMDFN-UKTHLTGXSA-N
MW387.42 g/mol
LogP1.90
Rot. Bonds6

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

(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 1070928) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID1070928
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C18H17N3O5S/c1-25-16-8-3-12(10-17(16)26-2)9-13(11-19)18(22)21-14-4-6-15(7-5-14)27(20,23)24/h3-10H,1-2H3,(H,21,22)(H2,20,23,24)/b13-9+
InChIKeyNOMMDDJXQZMDFN-UKTHLTGXSA-N
XLogP1.90
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
(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)-2-cyano-N-(4-sulfamoylphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 71578500
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 71578570
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
CID 155521462
N-[5-(aminosulfonyl)-2-methylphenyl]-3-(1,3-benzodioxol-5-yl)acrylamide
CID 5737082
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6216103
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 742820

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (CID 1070928) is (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is NOMMDDJXQZMDFN-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-25-16-8-3-12(10-17(16)26-2)9-13(11-19)18(22)21-14-4-6-15(7-5-14)27(20,23)24/h3-10H,1-2H3,(H,21,22)(H2,20,23,24)/b13-9+.
What are the key properties of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 387.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 1070928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).