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

C21H16BrFN2O5S — CID 86573042

IUPAC(E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C21H16BrFN2O5S/c22-17-12-15(5-8-18(17)23)25-31(29,30)16-6-3-14(4-7-16)24-21(28)10-2-13-1-9-19(26)20(27)11-13/h1-12,25-27H,(H,24,28)/b10-2+
InChIKeyPAGGHUGNOLIYGC-WTDSWWLTSA-N
MW507.34 g/mol
LogP4.45
Rot. Bonds6

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

(E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 86573042) has the molecular formula C21H16BrFN2O5S and a molecular weight of 507.34 g/mol. Its IUPAC name is (E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID86573042
Molecular FormulaC21H16BrFN2O5S
Molecular Weight507.34 g/mol
Exact Mass505.99
IUPAC Name(E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C21H16BrFN2O5S/c22-17-12-15(5-8-18(17)23)25-31(29,30)16-6-3-14(4-7-16)24-21(28)10-2-13-1-9-19(26)20(27)11-13/h1-12,25-27H,(H,24,28)/b10-2+
InChIKeyPAGGHUGNOLIYGC-WTDSWWLTSA-N
XLogP4.45
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.34
LogP ≤ 54.45
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-[(3-bromophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 44517717
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 71578570
(E)-N-[4-[(3-chloro-4-fluoro-phenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 86573035
(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-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 15049703
(E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide
CID 45269329
(E)-N-[4-[(3-chloro-2-fluoro-phenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 86573038
(E)-3-(3,4-dihydroxyphenyl)-N-[4-[2-(4-fluorophenyl)ethylsulfamoyl]phenyl]prop-2-enamide
CID 86573041
(E)-3-(3,4-dihydroxyphenyl)-N-[4-[(3,4,5-trifluorophenyl)sulfamoyl]phenyl]prop-2-enamide
CID 86573885
(E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 71491084

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 86573042) is (E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Br)c2)cc1.
What is the InChIKey of (E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is PAGGHUGNOLIYGC-WTDSWWLTSA-N. The full InChI is InChI=1S/C21H16BrFN2O5S/c22-17-12-15(5-8-18(17)23)25-31(29,30)16-6-3-14(4-7-16)24-21(28)10-2-13-1-9-19(26)20(27)11-13/h1-12,25-27H,(H,24,28)/b10-2+.
What are the key properties of (E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 507.34 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3-bromo-4-fluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 86573042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).