[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate

C20H24N2O5S — CID 7768418

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)c1
InChIInChI=1S/C20H24N2O5S/c1-13(2)22-28(25,26)18-7-5-6-16(11-18)20(24)27-12-19(23)21-17-9-14(3)8-15(4)10-17/h5-11,13,22H,12H2,1-4H3,(H,21,23)
InChIKeyNFYAOLRPOCKIJU-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.79
Rot. Bonds7

About [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 7768418) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
PubChem CID7768418
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)c1
InChIInChI=1S/C20H24N2O5S/c1-13(2)22-28(25,26)18-7-5-6-16(11-18)20(24)27-12-19(23)21-17-9-14(3)8-15(4)10-17/h5-11,13,22H,12H2,1-4H3,(H,21,23)
InChIKeyNFYAOLRPOCKIJU-UHFFFAOYSA-N
XLogP2.79
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768037
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55402128
[2-(ethylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706772
[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-[[(1R)-1-phenylethyl]sulfamoyl]benzoate
CID 7829811
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706788
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607600
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 9488090
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2417052
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 8006710
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768116

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate (CID 7768418) is [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate is Cc1cc(C)cc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is NFYAOLRPOCKIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13(2)22-28(25,26)18-7-5-6-16(11-18)20(24)27-12-19(23)21-17-9-14(3)8-15(4)10-17/h5-11,13,22H,12H2,1-4H3,(H,21,23).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 404.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 7768418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).