(E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide

C21H18N2O5S — CID 45269329

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H18N2O5S/c24-19-12-6-15(14-20(19)25)7-13-21(26)22-16-8-10-18(11-9-16)29(27,28)23-17-4-2-1-3-5-17/h1-14,23-25H,(H,22,26)/b13-7+
InChIKeyXXBBFGDBZZOHSX-NTUHNPAUSA-N
MW410.45 g/mol
LogP3.55
Rot. Bonds6

About (E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 45269329) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide
PubChem CID45269329
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H18N2O5S/c24-19-12-6-15(14-20(19)25)7-13-21(26)22-16-8-10-18(11-9-16)29(27,28)23-17-4-2-1-3-5-17/h1-14,23-25H,(H,22,26)/b13-7+
InChIKeyXXBBFGDBZZOHSX-NTUHNPAUSA-N
XLogP3.55
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.55
H-Bond Donors ≤ 54
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

(2E)-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1294363
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45271848
3,4,5-trihydroxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 45271856
(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)-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide
CID 44271421
3,4,5-trihydroxy-N-[4-(o-tolylsulfamoyl)phenyl]benzamide
CID 45267578
N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45269322
N-[4-[(4-butylphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45272702
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide (CID 45269329) is (E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is XXBBFGDBZZOHSX-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H18N2O5S/c24-19-12-6-15(14-20(19)25)7-13-21(26)22-16-8-10-18(11-9-16)29(27,28)23-17-4-2-1-3-5-17/h1-14,23-25H,(H,22,26)/b13-7+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 410.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 45269329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).