2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid

C13H18FNO4S — CID 43269326

IUPAC2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
SMILESCCCN(C(C)C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H18FNO4S/c1-4-7-15(9(2)3)20(18,19)10-5-6-12(14)11(8-10)13(16)17/h5-6,8-9H,4,7H2,1-3H3,(H,16,17)
InChIKeyCLLUFPVOXLIBJX-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.33
Rot. Bonds6

About 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid

2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid (PubChem CID 43269326) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
PubChem CID43269326
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Name2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
SMILESCCCN(C(C)C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H18FNO4S/c1-4-7-15(9(2)3)20(18,19)10-5-6-12(14)11(8-10)13(16)17/h5-6,8-9H,4,7H2,1-3H3,(H,16,17)
InChIKeyCLLUFPVOXLIBJX-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzenecarbothioamide
CID 63288509
5-[ethyl(2-methylpropyl)sulfamoyl]-2-fluorobenzoic acid
CID 43273627
2-fluoro-5-[methyl(phosphanylmethyl)sulfamoyl]benzoic acid
CID 155444287
2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983001
5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
CID 63693254
5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid
CID 113359349
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2-methoxybenzoic acid
CID 43578680
5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid
CID 43578660
5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 82875153
2-iodo-5-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoic acid
CID 103962359
2-fluoro-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 61193998
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid (CID 43269326) is 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid is CCCN(C(C)C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid?
The InChIKey is CLLUFPVOXLIBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-4-7-15(9(2)3)20(18,19)10-5-6-12(14)11(8-10)13(16)17/h5-6,8-9H,4,7H2,1-3H3,(H,16,17).
What are the key properties of 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid?
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43269326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).