2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid

C12H15NO5S — CID 43316974

IUPAC2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESCNC(=O)CS(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C12H15NO5S/c1-7-4-8(2)10(5-9(7)12(15)16)19(17,18)6-11(14)13-3/h4-5H,6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyMHHGRVQICHQNQL-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.52
Rot. Bonds4

About 2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid

2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid (PubChem CID 43316974) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
PubChem CID43316974
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESCNC(=O)CS(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C12H15NO5S/c1-7-4-8(2)10(5-9(7)12(15)16)19(17,18)6-11(14)13-3/h4-5H,6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyMHHGRVQICHQNQL-UHFFFAOYSA-N
XLogP0.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid?
The IUPAC name of 2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid (CID 43316974) is 2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid?
The canonical SMILES for 2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid is CNC(=O)CS(=O)(=O)c1cc(C(=O)O)c(C)cc1C.
What is the InChIKey of 2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid?
The InChIKey is MHHGRVQICHQNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-7-4-8(2)10(5-9(7)12(15)16)19(17,18)6-11(14)13-3/h4-5H,6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid?
2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid is sourced from PubChem (CID 43316974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).