(E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide

C16H16N2O5S — CID 15049699

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H16N2O5S/c1-18(12-4-6-13(7-5-12)24(17,22)23)16(21)9-3-11-2-8-14(19)15(20)10-11/h2-10,19-20H,1H3,(H2,17,22,23)/b9-3+
InChIKeyJERZAPALQAPQCM-YCRREMRBSA-N
MW348.38 g/mol
LogP1.42
Rot. Bonds4

About (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 15049699) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID15049699
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H16N2O5S/c1-18(12-4-6-13(7-5-12)24(17,22)23)16(21)9-3-11-2-8-14(19)15(20)10-11/h2-10,19-20H,1H3,(H2,17,22,23)/b9-3+
InChIKeyJERZAPALQAPQCM-YCRREMRBSA-N
XLogP1.42
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(E)-2-cyano-3-(4-hydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 17371576
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 71578570
(E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 164617978
(E)-N-[4-[(3-chloro-4-fluoro-phenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 86573035
(E)-N-[4-[(3-bromo-4-fluoro-phenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 86573042
(E)-3-(3,4-dihydroxyphenyl)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]prop-2-enamide
CID 86573851
(E)-N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 86573884
(E)-3-(3,4-dihydroxyphenyl)-N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]prop-2-enamide
CID 86573886
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 5765789
(E)-N-[4-(cyclopentylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 15049702
(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 15049703
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 15049704

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide (CID 15049699) is (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide is CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is JERZAPALQAPQCM-YCRREMRBSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-18(12-4-6-13(7-5-12)24(17,22)23)16(21)9-3-11-2-8-14(19)15(20)10-11/h2-10,19-20H,1H3,(H2,17,22,23)/b9-3+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 348.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 15049699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).