5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid

C13H17ClFNO4S — CID 43570042

IUPAC5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCC(C)C(C)N(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C13H17ClFNO4S/c1-7(2)8(3)16(4)21(19,20)11-6-9(14)5-10(12(11)15)13(17)18/h5-8H,1-4H3,(H,17,18)
InChIKeyJPKOVNXVYQUTOJ-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.84
Rot. Bonds5

About 5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid

5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid (PubChem CID 43570042) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid
PubChem CID43570042
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCC(C)C(C)N(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C13H17ClFNO4S/c1-7(2)8(3)16(4)21(19,20)11-6-9(14)5-10(12(11)15)13(17)18/h5-8H,1-4H3,(H,17,18)
InChIKeyJPKOVNXVYQUTOJ-UHFFFAOYSA-N
XLogP2.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-3-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951467
5-chloro-2-fluoro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 54876142
5-chloro-2-fluoro-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983886
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
5-chloro-3-[ethyl(propyl)sulfamoyl]-2-fluorobenzoic acid
CID 43268489
5-chloro-3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323193
5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79236454
3-[(2-amino-2-oxoethyl)-ethylsulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 103101580
5-chloro-3-[ethyl(2-methoxyethyl)sulfamoyl]-2-fluorobenzoic acid
CID 61446481
5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid
CID 43310943
5-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43309816
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid (CID 43570042) is 5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid is CC(C)C(C)N(C)S(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is JPKOVNXVYQUTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-7(2)8(3)16(4)21(19,20)11-6-9(14)5-10(12(11)15)13(17)18/h5-8H,1-4H3,(H,17,18).
What are the key properties of 5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid?
5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 337.80 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43570042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).