[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

C20H24N2O5S — CID 7168521

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C20H24N2O5S/c1-14-5-8-17(9-6-14)28(25,26)21-11-10-20(24)27-13-19(23)22-18-12-15(2)4-7-16(18)3/h4-9,12,21H,10-11,13H2,1-3H3,(H,22,23)
InChIKeyNEOJLCKLXPIVSJ-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.46
Rot. Bonds8

About [2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 7168521) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID7168521
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C20H24N2O5S/c1-14-5-8-17(9-6-14)28(25,26)21-11-10-20(24)27-13-19(23)22-18-12-15(2)4-7-16(18)3/h4-9,12,21H,10-11,13H2,1-3H3,(H,22,23)
InChIKeyNEOJLCKLXPIVSJ-UHFFFAOYSA-N
XLogP2.46
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602582
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602596
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602437
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596364
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602588
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7148813
N-(2,4-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 4986521
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828442
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7977297
3-[(3,4-difluorophenyl)sulfonylamino]-N-(2,5-dimethylphenyl)propanamide
CID 26500090
N-(2-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 17154113
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 18283671

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 7168521) is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is NEOJLCKLXPIVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14-5-8-17(9-6-14)28(25,26)21-11-10-20(24)27-13-19(23)22-18-12-15(2)4-7-16(18)3/h4-9,12,21H,10-11,13H2,1-3H3,(H,22,23).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 404.49 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7168521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).