[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate

C22H28N2O5S — CID 55422664

IUPAC[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OC(C)C(=O)NCC(C)C)cc2)cc1
InChIInChI=1S/C22H28N2O5S/c1-15(2)14-23-21(25)17(4)29-22(26)18-8-10-19(11-9-18)24(5)30(27,28)20-12-6-16(3)7-13-20/h6-13,15,17H,14H2,1-5H3,(H,23,25)
InChIKeyUYFFGGANXLJNFK-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.14
Rot. Bonds8

About [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 55422664) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
PubChem CID55422664
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OC(C)C(=O)NCC(C)C)cc2)cc1
InChIInChI=1S/C22H28N2O5S/c1-15(2)14-23-21(25)17(4)29-22(26)18-8-10-19(11-9-18)24(5)30(27,28)20-12-6-16(3)7-13-20/h6-13,15,17H,14H2,1-5H3,(H,23,25)
InChIKeyUYFFGGANXLJNFK-UHFFFAOYSA-N
XLogP3.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598698
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55418987
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958400
methyl 4-[[methyl-[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]methyl]benzoate
CID 37417742
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 7440122
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604574
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479
N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 17413733
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
N-(3-aminobutyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 119498678
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methylpropyl)acetamide
CID 51345316
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 46668615

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (CID 55422664) is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OC(C)C(=O)NCC(C)C)cc2)cc1.
What is the InChIKey of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is UYFFGGANXLJNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-15(2)14-23-21(25)17(4)29-22(26)18-8-10-19(11-9-18)24(5)30(27,28)20-12-6-16(3)7-13-20/h6-13,15,17H,14H2,1-5H3,(H,23,25).
What are the key properties of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 432.54 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 55422664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).