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

C21H17BrN2O5S — CID 86573937

IUPAC(E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C21H17BrN2O5S/c22-15-2-1-3-17(13-15)24-30(28,29)18-8-6-16(7-9-18)23-21(27)11-5-14-4-10-19(25)20(26)12-14/h1-13,24-26H,(H,23,27)/b11-5+
InChIKeyLBIGBZDPTXPKAQ-VZUCSPMQSA-N
MW489.35 g/mol
LogP4.31
Rot. Bonds6

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

(E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 86573937) has the molecular formula C21H17BrN2O5S and a molecular weight of 489.35 g/mol. Its IUPAC name is (E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID86573937
Molecular FormulaC21H17BrN2O5S
Molecular Weight489.35 g/mol
Exact Mass488.00
IUPAC Name(E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C21H17BrN2O5S/c22-15-2-1-3-17(13-15)24-30(28,29)18-8-6-16(7-9-18)23-21(27)11-5-14-4-10-19(25)20(26)12-14/h1-13,24-26H,(H,23,27)/b11-5+
InChIKeyLBIGBZDPTXPKAQ-VZUCSPMQSA-N
XLogP4.31
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 54.31
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-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1329810
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293
(E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 22918896
(E)-3-(3-bromophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 16551375
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 46907512
(E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide
CID 6179194
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 6128596
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 1220149
(E)-3-(3-hydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 72945216
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783289
(E)-3-(4-bromophenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 9412994

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 86573937) is (E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of (E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is LBIGBZDPTXPKAQ-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H17BrN2O5S/c22-15-2-1-3-17(13-15)24-30(28,29)18-8-6-16(7-9-18)23-21(27)11-5-14-4-10-19(25)20(26)12-14/h1-13,24-26H,(H,23,27)/b11-5+.
What are the key properties of (E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 489.35 g/mol, XLogP of 4.31, 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-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 86573937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).