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

C11H13NO5S — CID 43117021

IUPAC2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCNC(=O)C(C)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H13NO5S/c1-7(10(13)12-2)18(16,17)9-6-4-3-5-8(9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)
InChIKeyNWKZCHQFGQNUKU-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.29
Rot. Bonds4

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

2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (PubChem CID 43117021) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
PubChem CID43117021
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCNC(=O)C(C)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H13NO5S/c1-7(10(13)12-2)18(16,17)9-6-4-3-5-8(9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)
InChIKeyNWKZCHQFGQNUKU-UHFFFAOYSA-N
XLogP0.29
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117022
2-[1-(diethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117020
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfonylbenzoic acid
CID 43117031
2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43140848
5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43510582
2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43323024
2-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoic acid
CID 62231703
2-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215504
2-(fluorosulfamoyl)benzoic acid
CID 87516154
2-[[1-(4-hydroxyanilino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 22649977
2-(ethylsulfamoyl)benzoic acid
CID 18725198
2-(2-fluoropropylsulfonyl)benzoic acid
CID 84705661

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (CID 43117021) is 2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is CNC(=O)C(C)S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The InChIKey is NWKZCHQFGQNUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-7(10(13)12-2)18(16,17)9-6-4-3-5-8(9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid has a molecular weight of 271.29 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43117021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).