[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate

C24H22N2O9S — CID 2445100

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C24H22N2O9S/c1-32-17-5-2-15(3-6-17)26-36(30,31)18-7-8-20(27)19(13-18)24(29)35-14-23(28)25-16-4-9-21-22(12-16)34-11-10-33-21/h2-9,12-13,26-27H,10-11,14H2,1H3,(H,25,28)
InChIKeyYBAMZAFGTQQHMU-UHFFFAOYSA-N
MW514.51 g/mol
LogP2.77
Rot. Bonds8

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 2445100) has the molecular formula C24H22N2O9S and a molecular weight of 514.51 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID2445100
Molecular FormulaC24H22N2O9S
Molecular Weight514.51 g/mol
Exact Mass514.10
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C24H22N2O9S/c1-32-17-5-2-15(3-6-17)26-36(30,31)18-7-8-20(27)19(13-18)24(29)35-14-23(28)25-16-4-9-21-22(12-16)34-11-10-33-21/h2-9,12-13,26-27H,10-11,14H2,1H3,(H,25,28)
InChIKeyYBAMZAFGTQQHMU-UHFFFAOYSA-N
XLogP2.77
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 2445100) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3ccc4c(c3)OCCO4)c2)cc1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is YBAMZAFGTQQHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O9S/c1-32-17-5-2-15(3-6-17)26-36(30,31)18-7-8-20(27)19(13-18)24(29)35-14-23(28)25-16-4-9-21-22(12-16)34-11-10-33-21/h2-9,12-13,26-27H,10-11,14H2,1H3,(H,25,28).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 514.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2445100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).