[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate

C21H26N2O5S — CID 2626936

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)NCC(C)C)cc2)c1
InChIInChI=1S/C21H26N2O5S/c1-14(2)12-22-20(24)13-28-21(25)17-7-9-18(10-8-17)23-29(26,27)19-11-15(3)5-6-16(19)4/h5-11,14,23H,12-13H2,1-4H3,(H,22,24)
InChIKeyWFYODMVUIPJSHO-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.03
Rot. Bonds8

About [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate

[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 2626936) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
PubChem CID2626936
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)NCC(C)C)cc2)c1
InChIInChI=1S/C21H26N2O5S/c1-14(2)12-22-20(24)13-28-21(25)17-7-9-18(10-8-17)23-29(26,27)19-11-15(3)5-6-16(19)4/h5-11,14,23H,12-13H2,1-4H3,(H,22,24)
InChIKeyWFYODMVUIPJSHO-UHFFFAOYSA-N
XLogP3.03
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563396
[2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 25040903
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511945
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 2630934
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-(cyclopentylamino)-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 42985250
[2-oxo-2-(2-phenylpropylamino)ethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 16528542
(2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 18281811
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 3549447
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
4-[(2,5-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 24517108
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2371049

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate (CID 2626936) is [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate is Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)NCC(C)C)cc2)c1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
The InChIKey is WFYODMVUIPJSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14(2)12-22-20(24)13-28-21(25)17-7-9-18(10-8-17)23-29(26,27)19-11-15(3)5-6-16(19)4/h5-11,14,23H,12-13H2,1-4H3,(H,22,24).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2626936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).