[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C21H24N2O7S — CID 16595620

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H24N2O7S/c1-23(2)31(26,27)17-5-3-4-16(13-17)21(25)30-14-20(24)22-9-8-15-6-7-18-19(12-15)29-11-10-28-18/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,24)
InChIKeyODGVJEXCWCZTHE-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.22
Rot. Bonds8

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 16595620) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID16595620
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H24N2O7S/c1-23(2)31(26,27)17-5-3-4-16(13-17)21(25)30-14-20(24)22-9-8-15-6-7-18-19(12-15)29-11-10-28-18/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,24)
InChIKeyODGVJEXCWCZTHE-UHFFFAOYSA-N
XLogP1.22
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 55397568
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(dimethylsulfamoyl)benzamide
CID 7927529
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017790
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505659
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 4857585
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16595785
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960612
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate
CID 16601012
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-(dimethylsulfamoyl)-2-oxo-1-pyridinyl]acetamide
CID 16601381
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 16596155
3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473259
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528366

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 16595620) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is ODGVJEXCWCZTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-23(2)31(26,27)17-5-3-4-16(13-17)21(25)30-14-20(24)22-9-8-15-6-7-18-19(12-15)29-11-10-28-18/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,24).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 448.50 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 16595620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).