[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

C20H24N2O5S — CID 2577529

IUPAC[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C20H24N2O5S/c1-20(2,3)21-18(23)14-27-19(24)15-9-8-12-17(13-15)28(25,26)22(4)16-10-6-5-7-11-16/h5-13H,14H2,1-4H3,(H,21,23)
InChIKeyOJKADUZZSBHYPO-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.58
Rot. Bonds6

About [2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2577529) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2577529
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C20H24N2O5S/c1-20(2,3)21-18(23)14-27-19(24)15-9-8-12-17(13-15)28(25,26)22(4)16-10-6-5-7-11-16/h5-13H,14H2,1-4H3,(H,21,23)
InChIKeyOJKADUZZSBHYPO-UHFFFAOYSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4963740
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577548
2-chloroprop-2-enyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 27011553
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577473
[2-(2-methoxyanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2348338
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577669
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42970407
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2407936
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate
CID 18777850
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42001667
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 24981815

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 2577529) is [2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)(C)C)c1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is OJKADUZZSBHYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-20(2,3)21-18(23)14-27-19(24)15-9-8-12-17(13-15)28(25,26)22(4)16-10-6-5-7-11-16/h5-13H,14H2,1-4H3,(H,21,23).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 404.49 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2577529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).