2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid

C13H17F2NO4S — CID 62199651

IUPAC2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid
SMILESCCCCC(C)NS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C13H17F2NO4S/c1-3-4-5-8(2)16-21(19,20)10-7-6-9(14)11(12(10)15)13(17)18/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyDWNRXIHAEXVLQF-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.52
Rot. Bonds7

About 2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid

2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid (PubChem CID 62199651) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid
PubChem CID62199651
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid
SMILESCCCCC(C)NS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C13H17F2NO4S/c1-3-4-5-8(2)16-21(19,20)10-7-6-9(14)11(12(10)15)13(17)18/h6-8,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyDWNRXIHAEXVLQF-UHFFFAOYSA-N
XLogP2.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2,4-difluoro-N-octan-2-ylbenzenesulfonamide
CID 107343405
4-bromo-2-fluoro-N-hexan-2-ylbenzenesulfonamide
CID 116528564
3-(hexan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 62200209
2,6-difluoro-3-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]benzoic acid
CID 106185831
3-amino-2,4-difluoro-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 107343293
2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid
CID 113399020
2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid
CID 61404116
5-[(4-chloro-2-fluorophenyl)sulfonylamino]hexanoic acid
CID 82845347
4-(heptan-2-ylsulfamoyl)benzoic acid
CID 43420676
3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid
CID 54939186
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
5-(hexan-2-ylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62199832

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid (CID 62199651) is 2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid is CCCCC(C)NS(=O)(=O)c1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid?
The InChIKey is DWNRXIHAEXVLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-3-4-5-8(2)16-21(19,20)10-7-6-9(14)11(12(10)15)13(17)18/h6-8,16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid?
2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid has a molecular weight of 321.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 62199651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).