5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid

C12H15ClFNO5S — CID 79236454

IUPAC5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
SMILESCC(C)[C@@H](CO)NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C12H15ClFNO5S/c1-6(2)9(5-16)15-21(19,20)10-4-7(13)3-8(11(10)14)12(17)18/h3-4,6,9,15-16H,5H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyDMHSRYCFTACTIY-SECBINFHSA-N
MW339.77 g/mol
LogP1.47
Rot. Bonds6

About 5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid

5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid (PubChem CID 79236454) has the molecular formula C12H15ClFNO5S and a molecular weight of 339.77 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
PubChem CID79236454
Molecular FormulaC12H15ClFNO5S
Molecular Weight339.77 g/mol
Exact Mass339.03
IUPAC Name5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
SMILESCC(C)[C@@H](CO)NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C12H15ClFNO5S/c1-6(2)9(5-16)15-21(19,20)10-4-7(13)3-8(11(10)14)12(17)18/h3-4,6,9,15-16H,5H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyDMHSRYCFTACTIY-SECBINFHSA-N
XLogP1.47
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357
5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 79237151
4-chloro-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79255603
5-bromo-2-fluoro-3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215547
5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
CID 61044021
5-chloro-2-fluoro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120582
5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid
CID 79538524
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79254529
2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79255910
5-chloro-2-fluoro-3-[methyl(3-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 43570042

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid (CID 79236454) is 5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid is CC(C)[C@@H](CO)NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is DMHSRYCFTACTIY-SECBINFHSA-N. The full InChI is InChI=1S/C12H15ClFNO5S/c1-6(2)9(5-16)15-21(19,20)10-4-7(13)3-8(11(10)14)12(17)18/h3-4,6,9,15-16H,5H2,1-2H3,(H,17,18)/t9-/m1/s1.
What are the key properties of 5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid?
5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 339.77 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 79236454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).