[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

C24H22N2O7S — CID 2354592

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H22N2O7S/c1-26(19-7-3-2-4-8-19)34(29,30)20-9-5-6-18(13-20)24(28)31-15-23(27)25-14-17-10-11-21-22(12-17)33-16-32-21/h2-13H,14-16H2,1H3,(H,25,27)
InChIKeyHFSFNJZDMQBAFX-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.71
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2354592) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2354592
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H22N2O7S/c1-26(19-7-3-2-4-8-19)34(29,30)20-9-5-6-18(13-20)24(28)31-15-23(27)25-14-17-10-11-21-22(12-17)33-16-32-21/h2-13H,14-16H2,1H3,(H,25,27)
InChIKeyHFSFNJZDMQBAFX-UHFFFAOYSA-N
XLogP2.71
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 4835037
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4853782
N-(4-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}phenyl)tetrahydrofuran-2-carboxamide
CID 3240584
4-({2-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-oxo-2,3-dihydro-1H-isoindol-1-YL}amino)-N,N-diethylbenzene-1-sulfonamide
CID 5308996
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide
CID 4850860
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-(4-morpholinylsulfonyl)benzamide
CID 1081048
N-(1,3-benzodioxol-5-yl)-3-(diethylsulfamoyl)benzamide
CID 1087778
N-(4-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}phenyl)-N,4-dimethylbenzenesulfonamide
CID 1304330
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2118503
N-[4-(acetylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 2171048
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(phenylsulfonyl)amino]benzamide
CID 2207130
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2352633

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 2354592) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is HFSFNJZDMQBAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-26(19-7-3-2-4-8-19)34(29,30)20-9-5-6-18(13-20)24(28)31-15-23(27)25-14-17-10-11-21-22(12-17)33-16-32-21/h2-13H,14-16H2,1H3,(H,25,27).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 482.51 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2354592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).