3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid

C13H18FNO5S — CID 64551365

IUPAC3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCCC(C)(CO)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C13H18FNO5S/c1-4-13(3,7-16)15-21(19,20)11-6-9(12(17)18)5-10(14)8(11)2/h5-6,15-16H,4,7H2,1-3H3,(H,17,18)
InChIKeyMUCXHHFAZFDCPY-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.27
Rot. Bonds6

About 3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid

3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 64551365) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
PubChem CID64551365
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCCC(C)(CO)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C13H18FNO5S/c1-4-13(3,7-16)15-21(19,20)11-6-9(12(17)18)5-10(14)8(11)2/h5-6,15-16H,4,7H2,1-3H3,(H,17,18)
InChIKeyMUCXHHFAZFDCPY-UHFFFAOYSA-N
XLogP1.27
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 64551163
3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
CID 106328337
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64550339
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168720
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654823
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447
5-amino-3-fluoro-2-methyl-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106327934
3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720980
3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 71941450

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid (CID 64551365) is 3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid is CCC(C)(CO)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1C.
What is the InChIKey of 3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is MUCXHHFAZFDCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-4-13(3,7-16)15-21(19,20)11-6-9(12(17)18)5-10(14)8(11)2/h5-6,15-16H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid?
3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 64551365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).