2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate

C12H16NO4S- — CID 7439655

IUPAC2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate
SMILESCc1cc(C)c(S(=O)(=O)N(C)CC(=O)[O-])c(C)c1
InChIInChI=1S/C12H17NO4S/c1-8-5-9(2)12(10(3)6-8)18(16,17)13(4)7-11(14)15/h5-6H,7H2,1-4H3,(H,14,15)/p-1
InChIKeyJEGBBPOMNSEZSD-UHFFFAOYSA-M
MW270.33 g/mol
LogP-0.02
Rot. Bonds4

About 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate

2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate (PubChem CID 7439655) has the molecular formula C12H16NO4S- and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate
PubChem CID7439655
Molecular FormulaC12H16NO4S-
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate
SMILESCc1cc(C)c(S(=O)(=O)N(C)CC(=O)[O-])c(C)c1
InChIInChI=1S/C12H17NO4S/c1-8-5-9(2)12(10(3)6-8)18(16,17)13(4)7-11(14)15/h5-6H,7H2,1-4H3,(H,14,15)/p-1
InChIKeyJEGBBPOMNSEZSD-UHFFFAOYSA-M
XLogP-0.02
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 39385586
N-(2,5-dimethylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 40690990
2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 2202483
N-(2,3-dimethylphenyl)-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 1314170
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
CID 6957292
N-[(3-methylphenyl)methyl]-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 100794524
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 28546100
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 28546094
N-[(2-fluorophenyl)methyl]-N-methyl-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 100794508
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetate
CID 7473070
2-[(4-amino-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 79589010
methyl 2-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 3101202

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate?
The IUPAC name of 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate (CID 7439655) is 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate is Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)[O-])c(C)c1.
What is the InChIKey of 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate?
The InChIKey is JEGBBPOMNSEZSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO4S/c1-8-5-9(2)12(10(3)6-8)18(16,17)13(4)7-11(14)15/h5-6H,7H2,1-4H3,(H,14,15)/p-1.
What are the key properties of 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate?
2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate has a molecular weight of 270.33 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7439655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).