methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate

C21H18N2O5S — CID 19423407

IUPACmethyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1cc(/C=C/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIInChI=1S/C21H18N2O5S/c1-28-21(25)18-14-16(9-12-19(18)24)6-5-15-7-10-17(11-8-15)29(26,27)23-20-4-2-3-13-22-20/h2-14,24H,1H3,(H,22,23)/b6-5+
InChIKeyITOCTEVTMRCLTO-AATRIKPKSA-N
MW410.45 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate

methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate (PubChem CID 19423407) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate
PubChem CID19423407
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Namemethyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate
SMILESCOC(=O)c1cc(/C=C/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIInChI=1S/C21H18N2O5S/c1-28-21(25)18-14-16(9-12-19(18)24)6-5-15-7-10-17(11-8-15)29(26,27)23-20-4-2-3-13-22-20/h2-14,24H,1H3,(H,22,23)/b6-5+
InChIKeyITOCTEVTMRCLTO-AATRIKPKSA-N
XLogP3.55
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate (CID 19423407) is methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate is COC(=O)c1cc(/C=C/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate?
The InChIKey is ITOCTEVTMRCLTO-AATRIKPKSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-28-21(25)18-14-16(9-12-19(18)24)6-5-15-7-10-17(11-8-15)29(26,27)23-20-4-2-3-13-22-20/h2-14,24H,1H3,(H,22,23)/b6-5+.
What are the key properties of methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate?
methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate has a molecular weight of 410.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[(E)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 19423407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).