[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate

C22H27ClN2O5S — CID 46622578

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c1
InChIInChI=1S/C22H27ClN2O5S/c1-13-7-8-14(2)18(11-13)24-20(26)15(3)30-21(27)16-9-10-17(23)19(12-16)31(28,29)25-22(4,5)6/h7-12,15,25H,1-6H3,(H,24,26)
InChIKeyNIYZLCIUJXSSMH-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.22
Rot. Bonds6

About [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate (PubChem CID 46622578) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
PubChem CID46622578
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c1
InChIInChI=1S/C22H27ClN2O5S/c1-13-7-8-14(2)18(11-13)24-20(26)15(3)30-21(27)16-9-10-17(23)19(12-16)31(28,29)25-22(4,5)6/h7-12,15,25H,1-6H3,(H,24,26)
InChIKeyNIYZLCIUJXSSMH-UHFFFAOYSA-N
XLogP4.22
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate 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

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55424032
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 30977305
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267830
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383782
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513811
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310033
[(2R)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823667
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 46789818
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55418987
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46685651

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate (CID 46622578) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate is Cc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c2)c1.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The InChIKey is NIYZLCIUJXSSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-13-7-8-14(2)18(11-13)24-20(26)15(3)30-21(27)16-9-10-17(23)19(12-16)31(28,29)25-22(4,5)6/h7-12,15,25H,1-6H3,(H,24,26).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate has a molecular weight of 466.99 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 46622578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).