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

C21H17BrN2O5S — CID 71491084

IUPAC(E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C21H17BrN2O5S/c22-17-3-1-2-4-18(17)24-30(28,29)16-9-7-15(8-10-16)23-21(27)12-6-14-5-11-19(25)20(26)13-14/h1-13,24-26H,(H,23,27)/b12-6+
InChIKeyGTRMWXZUZRAABO-WUXMJOGZSA-N
MW489.35 g/mol
LogP4.31
Rot. Bonds6

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

(E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 71491084) has the molecular formula C21H17BrN2O5S and a molecular weight of 489.35 g/mol. Its IUPAC name is (E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID71491084
Molecular FormulaC21H17BrN2O5S
Molecular Weight489.35 g/mol
Exact Mass488.00
IUPAC Name(E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C21H17BrN2O5S/c22-17-3-1-2-4-18(17)24-30(28,29)16-9-7-15(8-10-16)23-21(27)12-6-14-5-11-19(25)20(26)13-14/h1-13,24-26H,(H,23,27)/b12-6+
InChIKeyGTRMWXZUZRAABO-WUXMJOGZSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 71491084) is (E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1.
What is the InChIKey of (E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is GTRMWXZUZRAABO-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H17BrN2O5S/c22-17-3-1-2-4-18(17)24-30(28,29)16-9-7-15(8-10-16)23-21(27)12-6-14-5-11-19(25)20(26)13-14/h1-13,24-26H,(H,23,27)/b12-6+.
What are the key properties of (E)-N-[4-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-[4-[(2-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-[(2-bromophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 71491084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).