4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid

C13H16FNO4S — CID 79187636

IUPAC4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid
SMILESCC(C1CC1)N(C)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H16FNO4S/c1-8(9-3-4-9)15(2)20(18,19)12-6-5-10(13(16)17)7-11(12)14/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyDJXJHLLUQVWTBE-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.94
Rot. Bonds5

About 4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid

4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid (PubChem CID 79187636) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid
PubChem CID79187636
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid
SMILESCC(C1CC1)N(C)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H16FNO4S/c1-8(9-3-4-9)15(2)20(18,19)12-6-5-10(13(16)17)7-11(12)14/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyDJXJHLLUQVWTBE-UHFFFAOYSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-cyclopropylethyl]-2-fluoro-N-methylbenzenesulfonamide
CID 93042358
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid
CID 79186791
4-(3-aminoprop-1-ynyl)-N-(1-cyclopropylethyl)-2-fluoro-N-methylbenzenesulfonamide
CID 116529347
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965106
3-fluoro-4-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 79180239
3-fluoro-4-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
CID 79187649
4-tert-butyl-N-(1-cyclopropylethyl)-N-methylbenzenesulfonamide
CID 134018131
3-fluoro-4-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543676
3-fluoro-4-[methyl(pyridin-3-yl)sulfamoyl]benzoic acid
CID 79177916
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
N-(1-cyclopropylethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326745
2-amino-4-bromo-N-(1-cyclopropylethyl)-N-methylbenzenesulfonamide
CID 43568793

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid (CID 79187636) is 4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid is CC(C1CC1)N(C)S(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid?
The InChIKey is DJXJHLLUQVWTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-8(9-3-4-9)15(2)20(18,19)12-6-5-10(13(16)17)7-11(12)14/h5-9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid?
4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclopropylethyl(methyl)sulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 79187636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).