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

C23H21FN2O5S — CID 86573041

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H21FN2O5S/c24-18-5-1-16(2-6-18)13-14-25-32(30,31)20-9-7-19(8-10-20)26-23(29)12-4-17-3-11-21(27)22(28)15-17/h1-12,15,25,27-28H,13-14H2,(H,26,29)/b12-4+
InChIKeyQAGVMQNIKATDSJ-UUILKARUSA-N
MW456.50 g/mol
LogP3.41
Rot. Bonds8

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

(E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide (PubChem CID 86573041) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide
PubChem CID86573041
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H21FN2O5S/c24-18-5-1-16(2-6-18)13-14-25-32(30,31)20-9-7-19(8-10-20)26-23(29)12-4-17-3-11-21(27)22(28)15-17/h1-12,15,25,27-28H,13-14H2,(H,26,29)/b12-4+
InChIKeyQAGVMQNIKATDSJ-UUILKARUSA-N
XLogP3.41
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.41
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

N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45271848
N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45269308
(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
N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45269322
(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
3,4,5-trihydroxy-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]benzamide
CID 86573786
(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)-N-[4-(cyclopentylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 15049702

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide (CID 86573041) is (E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide?
The InChIKey is QAGVMQNIKATDSJ-UUILKARUSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c24-18-5-1-16(2-6-18)13-14-25-32(30,31)20-9-7-19(8-10-20)26-23(29)12-4-17-3-11-21(27)22(28)15-17/h1-12,15,25,27-28H,13-14H2,(H,26,29)/b12-4+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide has a molecular weight of 456.50 g/mol, XLogP of 3.41, 8 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-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86573041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).