3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid

C12H15F2NO5S — CID 105114768

IUPAC3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
SMILESCCC(C)(O)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H15F2NO5S/c1-3-12(2,18)6-15-21(19,20)9-5-7(11(16)17)4-8(13)10(9)14/h4-5,15,18H,3,6H2,1-2H3,(H,16,17)
InChIKeyHRMBLZOBMWKLBF-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.10
Rot. Bonds6

About 3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid

3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid (PubChem CID 105114768) has the molecular formula C12H15F2NO5S and a molecular weight of 323.32 g/mol. Its IUPAC name is 3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
PubChem CID105114768
Molecular FormulaC12H15F2NO5S
Molecular Weight323.32 g/mol
Exact Mass323.06
IUPAC Name3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
SMILESCCC(C)(O)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H15F2NO5S/c1-3-12(2,18)6-15-21(19,20)9-5-7(11(16)17)4-8(13)10(9)14/h4-5,15,18H,3,6H2,1-2H3,(H,16,17)
InChIKeyHRMBLZOBMWKLBF-UHFFFAOYSA-N
XLogP1.10
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
5-chloro-2-fluoro-3-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65105646
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
CID 105115653
3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
CID 106840426
3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid
CID 106290816
2,4-difluoro-N-(2-hydroxy-2-methylbutyl)benzenesulfonamide
CID 65113216
4-[(2-hydroxy-2-methylbutyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 65105337
3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105112995
3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216179

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid?
The IUPAC name of 3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid (CID 105114768) is 3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid is CCC(C)(O)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid?
The InChIKey is HRMBLZOBMWKLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO5S/c1-3-12(2,18)6-15-21(19,20)9-5-7(11(16)17)4-8(13)10(9)14/h4-5,15,18H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid?
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid has a molecular weight of 323.32 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 105114768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).