[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate

C19H20N2O7S — CID 2706788

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C19H20N2O7S/c1-3-27-19(24)20-17(22)12-28-18(23)14-7-5-9-16(11-14)29(25,26)21-15-8-4-6-13(2)10-15/h4-11,21H,3,12H2,1-2H3,(H,20,22,24)
InChIKeyIYKJXGROCSLXAL-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.23
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 2706788) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID2706788
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C19H20N2O7S/c1-3-27-19(24)20-17(22)12-28-18(23)14-7-5-9-16(11-14)29(25,26)21-15-8-4-6-13(2)10-15/h4-11,21H,3,12H2,1-2H3,(H,20,22,24)
InChIKeyIYKJXGROCSLXAL-UHFFFAOYSA-N
XLogP2.23
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706772
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 9488090
[2-(cyclopentylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706798
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 25041610
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 30515965
3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 31138226
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499402
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 2631471
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7744890
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829699

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate (CID 2706788) is [2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate is CCOC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is IYKJXGROCSLXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-3-27-19(24)20-17(22)12-28-18(23)14-7-5-9-16(11-14)29(25,26)21-15-8-4-6-13(2)10-15/h4-11,21H,3,12H2,1-2H3,(H,20,22,24).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 420.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2706788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).