2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate

C11H12NO5S- — CID 6986822

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate
SMILESCc1ccc(NC(=O)CS(=O)(=O)CC(=O)[O-])cc1
InChIInChI=1S/C11H13NO5S/c1-8-2-4-9(5-3-8)12-10(13)6-18(16,17)7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)/p-1
InChIKeyJAXPBRDOSQOMKN-UHFFFAOYSA-M
MW270.29 g/mol
LogP-0.90
Rot. Bonds5

About 2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate

2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate (PubChem CID 6986822) has the molecular formula C11H12NO5S- and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate
PubChem CID6986822
Molecular FormulaC11H12NO5S-
Molecular Weight270.29 g/mol
Exact Mass270.04
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate
SMILESCc1ccc(NC(=O)CS(=O)(=O)CC(=O)[O-])cc1
InChIInChI=1S/C11H13NO5S/c1-8-2-4-9(5-3-8)12-10(13)6-18(16,17)7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)/p-1
InChIKeyJAXPBRDOSQOMKN-UHFFFAOYSA-M
XLogP-0.90
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methylanilino)-2-oxoethyl]sulfonyl-N-propylacetamide
CID 39083686
2-[2-(4-methylanilino)-2-oxoethyl]sulfonyl-N-[(4-methylphenyl)methyl]acetamide
CID 39083709
2-[2-(4-methylanilino)-2-oxoethyl]sulfonyl-N-prop-2-enylacetamide
CID 39083697
2-(cyanomethylsulfonyl)-N-(4-methylphenyl)acetamide
CID 39159152
3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731250
2-[2-[butyl(methyl)amino]-2-oxoethyl]sulfonyl-N-(4-methylphenyl)acetamide
CID 39076479
2-[2-(1-adamantylamino)-2-oxoethyl]sulfonyl-N-(4-methylphenyl)acetamide
CID 39083744
2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfonyl-N-(4-methylphenyl)acetamide
CID 39076426
2-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)acetamide
CID 3937721
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168
2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 39159153
2-[[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2459457

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate (CID 6986822) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate is Cc1ccc(NC(=O)CS(=O)(=O)CC(=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate?
The InChIKey is JAXPBRDOSQOMKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO5S/c1-8-2-4-9(5-3-8)12-10(13)6-18(16,17)7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)/p-1.
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate?
2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate has a molecular weight of 270.29 g/mol, XLogP of -0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetate is sourced from PubChem (CID 6986822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).