2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid

C12H15NO5S — CID 82180460

IUPAC2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid
SMILESCN(Cc1ccccc1)C(=O)CS(=O)(=O)CC(=O)O
InChIInChI=1S/C12H15NO5S/c1-13(7-10-5-3-2-4-6-10)11(14)8-19(17,18)9-12(15)16/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeyRJYJQYWELCPYHH-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.14
Rot. Bonds6

About 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid

2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid (PubChem CID 82180460) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid
PubChem CID82180460
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid
SMILESCN(Cc1ccccc1)C(=O)CS(=O)(=O)CC(=O)O
InChIInChI=1S/C12H15NO5S/c1-13(7-10-5-3-2-4-6-10)11(14)8-19(17,18)9-12(15)16/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeyRJYJQYWELCPYHH-UHFFFAOYSA-N
XLogP0.14
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464576
2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 112779738
N-benzyl-N-methyl-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 7326582
N-benzyl-3-[(4-bromophenyl)sulfonylamino]-N-methylpropanamide
CID 17192390
N-benzyl-N-methylpentanamide
CID 4629611
N-benzyl-2-[(4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 1329406
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-phenylacetate
CID 55319362
N,N'-dibenzyl-N-methyl-N'-propan-2-ylpropanediamide
CID 108946081
N-benzyl-N-methyl-3-[methyl(phenyl)sulfamoyl]propanamide
CID 110342924
N-methyl-2-phenyl-N-[(4-phenylphenyl)methyl]acetamide
CID 55580695
3-amino-N-benzyl-N,3-dimethylbutanamide
CID 64684536

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid?
The IUPAC name of 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid (CID 82180460) is 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid is CN(Cc1ccccc1)C(=O)CS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid?
The InChIKey is RJYJQYWELCPYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-13(7-10-5-3-2-4-6-10)11(14)8-19(17,18)9-12(15)16/h2-6H,7-9H2,1H3,(H,15,16).
What are the key properties of 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid?
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid has a molecular weight of 285.32 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfonylacetic acid is sourced from PubChem (CID 82180460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).