[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C21H26N2O6S — CID 2121145

IUPAC[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)ccc2OC)c1
InChIInChI=1S/C21H26N2O6S/c1-21(2,3)15-9-10-18(28-5)17(12-15)23-19(24)13-29-20(25)14-7-6-8-16(11-14)30(26,27)22-4/h6-12,22H,13H2,1-5H3,(H,23,24)
InChIKeyQAFHXRQCKMPDLG-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.70
Rot. Bonds7

About [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2121145) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2121145
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)ccc2OC)c1
InChIInChI=1S/C21H26N2O6S/c1-21(2,3)15-9-10-18(28-5)17(12-15)23-19(24)13-29-20(25)14-7-6-8-16(11-14)30(26,27)22-4/h6-12,22H,13H2,1-5H3,(H,23,24)
InChIKeyQAFHXRQCKMPDLG-UHFFFAOYSA-N
XLogP2.70
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605794
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2540998
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607717
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate
CID 3394111
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2632423
N-(5-tert-butyl-2-methoxyphenyl)-2-methoxyacetamide
CID 24657024
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 5099345
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607600
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2417052

Frequently Asked Questions

What is the IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2121145) is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)ccc2OC)c1.
What is the InChIKey of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is QAFHXRQCKMPDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-21(2,3)15-9-10-18(28-5)17(12-15)23-19(24)13-29-20(25)14-7-6-8-16(11-14)30(26,27)22-4/h6-12,22H,13H2,1-5H3,(H,23,24).
What are the key properties of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 434.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2121145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).