[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

C21H24N2O6S — CID 27702678

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C21H24N2O6S/c1-13-5-4-6-14(2)20(13)22-19(24)12-29-21(25)15-7-10-17(28-3)18(11-15)30(26,27)23-16-8-9-16/h4-7,10-11,16,23H,8-9,12H2,1-3H3,(H,22,24)
InChIKeyNBAGHJGOGWNQBU-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.55
Rot. Bonds8

About [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (PubChem CID 27702678) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
PubChem CID27702678
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C21H24N2O6S/c1-13-5-4-6-14(2)20(13)22-19(24)12-29-21(25)15-7-10-17(28-3)18(11-15)30(26,27)23-16-8-9-16/h4-7,10-11,16,23H,8-9,12H2,1-3H3,(H,22,24)
InChIKeyNBAGHJGOGWNQBU-UHFFFAOYSA-N
XLogP2.55
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519308
2-methylprop-2-enyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 9380316
[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519345
[2-(1-adamantyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 27702712
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 16560992
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 55404094
ethyl 3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]benzoate
CID 9228353
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 55379667
(3-methoxycarbonylphenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700570
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519331
(3-methylquinoxalin-2-yl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 46819279
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509213

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate (CID 27702678) is [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
The InChIKey is NBAGHJGOGWNQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-13-5-4-6-14(2)20(13)22-19(24)12-29-21(25)15-7-10-17(28-3)18(11-15)30(26,27)23-16-8-9-16/h4-7,10-11,16,23H,8-9,12H2,1-3H3,(H,22,24).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate has a molecular weight of 432.50 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 27702678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).