2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid

C12H15NO5S — CID 3748673

IUPAC2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid
SMILESCc1ccc(CNC(=O)CS(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C12H15NO5S/c1-9-2-4-10(5-3-9)6-13-11(14)7-19(17,18)8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyAZIBANNWNVAUBG-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.11
Rot. Bonds6

About 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid

2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid (PubChem CID 3748673) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid
PubChem CID3748673
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid
SMILESCc1ccc(CNC(=O)CS(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C12H15NO5S/c1-9-2-4-10(5-3-9)6-13-11(14)7-19(17,18)8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyAZIBANNWNVAUBG-UHFFFAOYSA-N
XLogP0.11
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid?
The IUPAC name of 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid (CID 3748673) is 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid.
What is the SMILES notation for 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid?
The canonical SMILES for 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid is Cc1ccc(CNC(=O)CS(=O)(=O)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid?
The InChIKey is AZIBANNWNVAUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-9-2-4-10(5-3-9)6-13-11(14)7-19(17,18)8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid?
2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid has a molecular weight of 285.32 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfonylacetic acid is sourced from PubChem (CID 3748673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).