3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid

C12H15F2NO4S — CID 104654322

IUPAC3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
SMILESCC(C)CCNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H15F2NO4S/c1-7(2)3-4-15-20(18,19)10-6-8(12(16)17)5-9(13)11(10)14/h5-7,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyHHHNAMICUUDLSC-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.99
Rot. Bonds6

About 3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid

3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid (PubChem CID 104654322) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
PubChem CID104654322
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
SMILESCC(C)CCNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H15F2NO4S/c1-7(2)3-4-15-20(18,19)10-6-8(12(16)17)5-9(13)11(10)14/h5-7,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyHHHNAMICUUDLSC-UHFFFAOYSA-N
XLogP1.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
3,4-difluoro-5-(4-hydroxybutylsulfamoyl)benzoic acid
CID 106840426
3-[(4-amino-4-oxobutyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105112995
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
5-(aminomethyl)-2,3-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059156
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953
3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid
CID 105115703
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 106168352
3,4-difluoro-5-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654581

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid?
The IUPAC name of 3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid (CID 104654322) is 3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid is CC(C)CCNS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid?
The InChIKey is HHHNAMICUUDLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-7(2)3-4-15-20(18,19)10-6-8(12(16)17)5-9(13)11(10)14/h5-7,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid?
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid has a molecular weight of 307.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid is sourced from PubChem (CID 104654322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).