5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid

C12H15ClFNO5S — CID 65105646

IUPAC5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
SMILESCCC(C)(O)CNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C12H15ClFNO5S/c1-3-12(2,18)6-15-21(19,20)9-5-7(13)4-8(10(9)14)11(16)17/h4-5,15,18H,3,6H2,1-2H3,(H,16,17)
InChIKeyQMNNPIWLFYVDQO-UHFFFAOYSA-N
MW339.77 g/mol
LogP1.62
Rot. Bonds6

About 5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid

5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid (PubChem CID 65105646) has the molecular formula C12H15ClFNO5S and a molecular weight of 339.77 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
PubChem CID65105646
Molecular FormulaC12H15ClFNO5S
Molecular Weight339.77 g/mol
Exact Mass339.03
IUPAC Name5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
SMILESCCC(C)(O)CNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C12H15ClFNO5S/c1-3-12(2,18)6-15-21(19,20)9-5-7(13)4-8(10(9)14)11(16)17/h4-5,15,18H,3,6H2,1-2H3,(H,16,17)
InChIKeyQMNNPIWLFYVDQO-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
2,4-dichloro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65108091
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid
CID 43310943
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid
CID 79538524
5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
CID 61044021
5-chloro-2-fluoro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120582
5-chloro-2-fluoro-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983886
3-chloro-5-(ethylsulfamoyl)-2,4-difluorobenzoic acid
CID 59591393
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 43510552

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid (CID 65105646) is 5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid is CCC(C)(O)CNS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid?
The InChIKey is QMNNPIWLFYVDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO5S/c1-3-12(2,18)6-15-21(19,20)9-5-7(13)4-8(10(9)14)11(16)17/h4-5,15,18H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid?
5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid has a molecular weight of 339.77 g/mol, XLogP of 1.62, 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-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 65105646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).