[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C24H22N2O8S — CID 3328537

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H22N2O8S/c1-26(19-5-3-4-6-20(19)31-2)35(29,30)18-10-7-16(8-11-18)24(28)32-14-23(27)25-17-9-12-21-22(13-17)34-15-33-21/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyIZDLEJFCMBDTRR-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.04
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 3328537) has the molecular formula C24H22N2O8S and a molecular weight of 498.51 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID3328537
Molecular FormulaC24H22N2O8S
Molecular Weight498.51 g/mol
Exact Mass498.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H22N2O8S/c1-26(19-5-3-4-6-20(19)31-2)35(29,30)18-10-7-16(8-11-18)24(28)32-14-23(27)25-17-9-12-21-22(13-17)34-15-33-21/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyIZDLEJFCMBDTRR-UHFFFAOYSA-N
XLogP3.04
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate with MolForge

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 55317196
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 4854134
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 55317217
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 29143572
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 9320921
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 3254854
[2-(N-methylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2434865
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312844

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 3328537) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is IZDLEJFCMBDTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O8S/c1-26(19-5-3-4-6-20(19)31-2)35(29,30)18-10-7-16(8-11-18)24(28)32-14-23(27)25-17-9-12-21-22(13-17)34-15-33-21/h3-13H,14-15H2,1-2H3,(H,25,27).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 498.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 3328537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).