(E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide

C16H16N2O6S — CID 68946939

IUPAC(E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide
SMILESCOc1ccc(NS(=O)(=O)/C(=C/c2ccc(O)c(O)c2)C(N)=O)cc1
InChIInChI=1S/C16H16N2O6S/c1-24-12-5-3-11(4-6-12)18-25(22,23)15(16(17)21)9-10-2-7-13(19)14(20)8-10/h2-9,18-20H,1H3,(H2,17,21)/b15-9+
InChIKeyQIJRJTHNDNDIQR-OQLLNIDSSA-N
MW364.38 g/mol
LogP1.37
Rot. Bonds6

About (E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide (PubChem CID 68946939) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide
PubChem CID68946939
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide
SMILESCOc1ccc(NS(=O)(=O)/C(=C/c2ccc(O)c(O)c2)C(N)=O)cc1
InChIInChI=1S/C16H16N2O6S/c1-24-12-5-3-11(4-6-12)18-25(22,23)15(16(17)21)9-10-2-7-13(19)14(20)8-10/h2-9,18-20H,1H3,(H2,17,21)/b15-9+
InChIKeyQIJRJTHNDNDIQR-OQLLNIDSSA-N
XLogP1.37
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-[(4-chlorophenyl)sulfamoyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 68943332
2-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)-1-nitroethenesulfonamide
CID 68943988
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 135852564
N-[(3,4-dihydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 5065376
2-[(3,4-dihydroxyphenyl)methylidene]propanediamide
CID 3422644
2-methoxy-3-(4-methoxyphenyl)prop-2-enamide
CID 165349278
1-cyano-2-(3,4-dichlorophenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68940089
methyl 3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoate
CID 54517495
N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 2590460
1-[(Z)-2-cyano-2-[4-(sulfamoylamino)phenyl]ethenyl]-4-methoxybenzene
CID 23508390
(Z)-1-cyano-2-(3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 68942999
4-[(4-methoxyphenyl)sulfamoyl]thiophene-2-carboxamide
CID 6486042

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide (CID 68946939) is (E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide is COc1ccc(NS(=O)(=O)/C(=C/c2ccc(O)c(O)c2)C(N)=O)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide?
The InChIKey is QIJRJTHNDNDIQR-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-24-12-5-3-11(4-6-12)18-25(22,23)15(16(17)21)9-10-2-7-13(19)14(20)8-10/h2-9,18-20H,1H3,(H2,17,21)/b15-9+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide has a molecular weight of 364.38 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-2-[(4-methoxyphenyl)sulfamoyl]prop-2-enamide is sourced from PubChem (CID 68946939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).