5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid

C12H15ClFNO4S — CID 43268489

IUPAC5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid
SMILESCCCN(CC)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C12H15ClFNO4S/c1-3-5-15(4-2)20(18,19)10-7-8(13)6-9(11(10)14)12(16)17/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyNYYSRHNCBFUNLY-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.60
Rot. Bonds6

About 5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid

5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid (PubChem CID 43268489) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is 5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid
PubChem CID43268489
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid
SMILESCCCN(CC)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C12H15ClFNO4S/c1-3-5-15(4-2)20(18,19)10-7-8(13)6-9(11(10)14)12(16)17/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyNYYSRHNCBFUNLY-UHFFFAOYSA-N
XLogP2.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-[ethyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzoic acid
CID 61446481
3-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 103101580
5-chloro-2-fluoro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 54876142
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
5-chloro-2-fluoro-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983886
5-chloro-2-fluoro-3-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951467
3-butylsulfonyl-5-chloro-2-fluorobenzoic acid
CID 43140649
2,5-dichloro-3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 60950771
5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 43570042
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816
5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323193
5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid
CID 43310943

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid (CID 43268489) is 5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid is CCCN(CC)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid?
The InChIKey is NYYSRHNCBFUNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-3-5-15(4-2)20(18,19)10-7-8(13)6-9(11(10)14)12(16)17/h6-7H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid?
5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid has a molecular weight of 323.77 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid is sourced from PubChem (CID 43268489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).