[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

C25H24N2O7S — CID 16522037

IUPAC[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)NC(C)c3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C25H24N2O7S/c1-16-3-8-20(9-4-16)27-35(30,31)21-10-5-18(6-11-21)25(29)32-14-24(28)26-17(2)19-7-12-22-23(13-19)34-15-33-22/h3-13,17,27H,14-15H2,1-2H3,(H,26,28)
InChIKeyAVMZWULHIPZOAB-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.56
Rot. Bonds8

About [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 16522037) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID16522037
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)NC(C)c3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C25H24N2O7S/c1-16-3-8-20(9-4-16)27-35(30,31)21-10-5-18(6-11-21)25(29)32-14-24(28)26-17(2)19-7-12-22-23(13-19)34-15-33-22/h3-13,17,27H,14-15H2,1-2H3,(H,26,28)
InChIKeyAVMZWULHIPZOAB-UHFFFAOYSA-N
XLogP3.56
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 16558782
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 16526918
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464667
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194364
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 55313712
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (CID 16522037) is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)NC(C)c3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is AVMZWULHIPZOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-16-3-8-20(9-4-16)27-35(30,31)21-10-5-18(6-11-21)25(29)32-14-24(28)26-17(2)19-7-12-22-23(13-19)34-15-33-22/h3-13,17,27H,14-15H2,1-2H3,(H,26,28).
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 496.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 16522037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).