dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate

C12H15NO6S — CID 11141140

IUPACdimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C12H15NO6S/c1-8-4-6-9(7-5-8)20(16,17)13-10(11(14)18-2)12(15)19-3/h4-7,10,13H,1-3H3
InChIKeyQLPLDQMOCLEZLE-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.01
Rot. Bonds5

About dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate

dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate (PubChem CID 11141140) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
PubChem CID11141140
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Namedimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C12H15NO6S/c1-8-4-6-9(7-5-8)20(16,17)13-10(11(14)18-2)12(15)19-3/h4-7,10,13H,1-3H3
InChIKeyQLPLDQMOCLEZLE-UHFFFAOYSA-N
XLogP-0.01
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate
CID 102462880
methyl (2S)-2-[[(2S,3S)-3-hydroxy-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]propanoate
CID 102252319
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 7312748
methyl (2R,3R)-4-methyl-3-(4-methylphenyl)sulfinyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 102480358
methyl 3-(2-hydroxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 101187548
methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 3937055

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate?
The IUPAC name of dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate (CID 11141140) is dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate?
The canonical SMILES for dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate is COC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate?
The InChIKey is QLPLDQMOCLEZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-8-4-6-9(7-5-8)20(16,17)13-10(11(14)18-2)12(15)19-3/h4-7,10,13H,1-3H3.
What are the key properties of dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate?
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate has a molecular weight of 301.32 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate is sourced from PubChem (CID 11141140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).