4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid

C11H13FN2O5S — CID 61067117

IUPAC4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
SMILESCNC(=O)C(C)NS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H13FN2O5S/c1-6(10(15)13-2)14-20(18,19)9-5-7(11(16)17)3-4-8(9)12/h3-6,14H,1-2H3,(H,13,15)(H,16,17)
InChIKeyQVSLIMGKHXRQJQ-UHFFFAOYSA-N
MW304.30 g/mol
LogP-0.06
Rot. Bonds5

About 4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid

4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid (PubChem CID 61067117) has the molecular formula C11H13FN2O5S and a molecular weight of 304.30 g/mol. Its IUPAC name is 4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
PubChem CID61067117
Molecular FormulaC11H13FN2O5S
Molecular Weight304.30 g/mol
Exact Mass304.05
IUPAC Name4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid
SMILESCNC(=O)C(C)NS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H13FN2O5S/c1-6(10(15)13-2)14-20(18,19)9-5-7(11(16)17)3-4-8(9)12/h3-6,14H,1-2H3,(H,13,15)(H,16,17)
InChIKeyQVSLIMGKHXRQJQ-UHFFFAOYSA-N
XLogP-0.06
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43084932
2-[(3-amino-2,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 107343391
3-[[(1R)-1-cyclopentylethyl]sulfamoyl]-4-fluorobenzoic acid
CID 81389280
4-fluoro-3-[1-(furan-2-yl)ethylsulfamoyl]benzoic acid
CID 43399440
4-fluoro-3-[[(1S)-1-(furan-2-yl)ethyl]sulfamoyl]benzoic acid
CID 81390367
2-[(2-amino-5-fluorophenyl)sulfonylamino]-N-methylpropanamide
CID 54950967
3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid
CID 62668422
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612
2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 79896658
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
5-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 63329090

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid (CID 61067117) is 4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid is CNC(=O)C(C)NS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is QVSLIMGKHXRQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5S/c1-6(10(15)13-2)14-20(18,19)9-5-7(11(16)17)3-4-8(9)12/h3-6,14H,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid?
4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 304.30 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 61067117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).