3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid

C12H15F2NO4S2 — CID 104656561

IUPAC3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H15F2NO4S2/c1-7(6-20-3)15(2)21(18,19)10-5-8(12(16)17)4-9(13)11(10)14/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyXPTQUKUMVJQFMU-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.04
Rot. Bonds6

About 3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid

3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid (PubChem CID 104656561) has the molecular formula C12H15F2NO4S2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
PubChem CID104656561
Molecular FormulaC12H15F2NO4S2
Molecular Weight339.39 g/mol
Exact Mass339.04
IUPAC Name3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H15F2NO4S2/c1-7(6-20-3)15(2)21(18,19)10-5-8(12(16)17)4-9(13)11(10)14/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyXPTQUKUMVJQFMU-UHFFFAOYSA-N
XLogP2.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2,3-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112656684
3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985555
3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 105112021
3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105111550
2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985591
1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 112658017
3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43272671
3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid
CID 105116189
3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
CID 105116158
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988551

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid (CID 104656561) is 3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid is CSCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is XPTQUKUMVJQFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S2/c1-7(6-20-3)15(2)21(18,19)10-5-8(12(16)17)4-9(13)11(10)14/h4-5,7H,6H2,1-3H3,(H,16,17).
What are the key properties of 3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid?
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 339.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104656561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).