2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid

C11H13NO6S — CID 43323058

IUPAC2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESCNC(=O)CS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C11H13NO6S/c1-12-10(13)6-19(16,17)7-3-4-9(18-2)8(5-7)11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyTWTBMCNOFGHPIP-UHFFFAOYSA-N
MW287.29 g/mol
LogP-0.09
Rot. Bonds5

About 2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid

2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid (PubChem CID 43323058) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
PubChem CID43323058
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESCNC(=O)CS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C11H13NO6S/c1-12-10(13)6-19(16,17)7-3-4-9(18-2)8(5-7)11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyTWTBMCNOFGHPIP-UHFFFAOYSA-N
XLogP-0.09
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-[2-oxo-2-(propylamino)ethyl]sulfonylbenzoic acid
CID 43323056
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
5-benzylsulfonyl-2-methoxybenzoic acid
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5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
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5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
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2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43323024
2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514455
2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
CID 113374200
2-methoxy-5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780474
2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43323987
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid?
The IUPAC name of 2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid (CID 43323058) is 2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid is CNC(=O)CS(=O)(=O)c1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid?
The InChIKey is TWTBMCNOFGHPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-12-10(13)6-19(16,17)7-3-4-9(18-2)8(5-7)11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid?
2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid has a molecular weight of 287.29 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid is sourced from PubChem (CID 43323058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).