2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid

C12H15NO6S — CID 43323024

IUPAC2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCNC(=O)C(C)S(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C12H15NO6S/c1-7(11(14)13-2)20(17,18)8-4-5-10(19-3)9(6-8)12(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16)
InChIKeyGPXMKNICELUOEM-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.30
Rot. Bonds5

About 2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid

2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (PubChem CID 43323024) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
PubChem CID43323024
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCNC(=O)C(C)S(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C12H15NO6S/c1-7(11(14)13-2)20(17,18)8-4-5-10(19-3)9(6-8)12(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16)
InChIKeyGPXMKNICELUOEM-UHFFFAOYSA-N
XLogP0.30
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43140848
2-methoxy-5-pentan-2-ylsulfonylbenzoic acid
CID 107890465
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323058
2-methoxy-5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780474
2-(4-amino-2-methoxyphenyl)sulfonyl-N-methylpropanamide
CID 81206553
2-methoxy-5-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372088
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079
2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid
CID 43140711
5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
CID 82928650
5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43510582
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2-methoxybenzoic acid
CID 43578680

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (CID 43323024) is 2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is CNC(=O)C(C)S(=O)(=O)c1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The InChIKey is GPXMKNICELUOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-7(11(14)13-2)20(17,18)8-4-5-10(19-3)9(6-8)12(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43323024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).