[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate

C26H28N2O8S — CID 4057101

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)cc1OC
InChIInChI=1S/C26H28N2O8S/c1-34-23-11-8-18(14-24(23)35-2)12-13-27-25(30)17-36-26(31)21-15-20(9-10-22(21)29)37(32,33)28-16-19-6-4-3-5-7-19/h3-11,14-15,28-29H,12-13,16-17H2,1-2H3,(H,27,30)
InChIKeyFGKGAGCSVJHSOI-UHFFFAOYSA-N
MW528.58 g/mol
LogP2.40
Rot. Bonds12

About [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate (PubChem CID 4057101) has the molecular formula C26H28N2O8S and a molecular weight of 528.58 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
PubChem CID4057101
Molecular FormulaC26H28N2O8S
Molecular Weight528.58 g/mol
Exact Mass528.16
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)cc1OC
InChIInChI=1S/C26H28N2O8S/c1-34-23-11-8-18(14-24(23)35-2)12-13-27-25(30)17-36-26(31)21-15-20(9-10-22(21)29)37(32,33)28-16-19-6-4-3-5-7-19/h3-11,14-15,28-29H,12-13,16-17H2,1-2H3,(H,27,30)
InChIKeyFGKGAGCSVJHSOI-UHFFFAOYSA-N
XLogP2.40
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate (CID 4057101) is [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate is COc1ccc(CCNC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
The InChIKey is FGKGAGCSVJHSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O8S/c1-34-23-11-8-18(14-24(23)35-2)12-13-27-25(30)17-36-26(31)21-15-20(9-10-22(21)29)37(32,33)28-16-19-6-4-3-5-7-19/h3-11,14-15,28-29H,12-13,16-17H2,1-2H3,(H,27,30).
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate has a molecular weight of 528.58 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate is sourced from PubChem (CID 4057101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).