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

C11H12FNO5S — CID 43140848

IUPAC2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCNC(=O)C(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H12FNO5S/c1-6(10(14)13-2)19(17,18)7-3-4-9(12)8(5-7)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyKPSNZWGFAVCTEF-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.43
Rot. Bonds4

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

2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (PubChem CID 43140848) has the molecular formula C11H12FNO5S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
PubChem CID43140848
Molecular FormulaC11H12FNO5S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
SMILESCNC(=O)C(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H12FNO5S/c1-6(10(14)13-2)19(17,18)7-3-4-9(12)8(5-7)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyKPSNZWGFAVCTEF-UHFFFAOYSA-N
XLogP0.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43323024
5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid
CID 55067577
2-methyl-5-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfonylbenzoic acid
CID 43140711
2-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43117021
2-chloro-5-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylbenzoic acid
CID 75466679
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
5-(2-cyclopropylpropylsulfamoyl)-2-fluorobenzoic acid
CID 115591315
5-[ethyl(2-methylpropyl)sulfamoyl]-2-fluorobenzoic acid
CID 43273627
2-(3-chloro-4-fluorophenyl)sulfonyl-N-cyclopropylpropanamide
CID 47218027
5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43510582
2-fluoro-5-(4-sulfamoylphenyl)benzoic acid
CID 110453860

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid (CID 43140848) is 2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is CNC(=O)C(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
The InChIKey is KPSNZWGFAVCTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5S/c1-6(10(14)13-2)19(17,18)7-3-4-9(12)8(5-7)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid?
2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid has a molecular weight of 289.28 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 43140848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).