methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate

C12H15NO5S — CID 102140734

IUPACmethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C12H15NO5S/c1-8-4-6-10(7-5-8)19(16,17)13-11(9(2)14)12(15)18-3/h4-7,11,13H,1-3H3
InChIKeyRZEDOFUYVCILMU-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.40
Rot. Bonds5

About methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate

methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate (PubChem CID 102140734) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
PubChem CID102140734
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C12H15NO5S/c1-8-4-6-10(7-5-8)19(16,17)13-11(9(2)14)12(15)18-3/h4-7,11,13H,1-3H3
InChIKeyRZEDOFUYVCILMU-UHFFFAOYSA-N
XLogP0.40
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
methyl (2S,3R)-2-[(4-methylphenyl)sulfonylamino]-3-(3-oxobutanoyloxy)butanoate
CID 10339191
dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate
CID 102462880
ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide
CID 143418576
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
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
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
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-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate (CID 102140734) is methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate is COC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C(C)=O.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate?
The InChIKey is RZEDOFUYVCILMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8-4-6-10(7-5-8)19(16,17)13-11(9(2)14)12(15)18-3/h4-7,11,13H,1-3H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate?
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate has a molecular weight of 285.32 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate is sourced from PubChem (CID 102140734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).