3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid

C13H18FNO4S2 — CID 104654823

IUPAC3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
SMILESCSC(C)(C)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C13H18FNO4S2/c1-8-10(14)5-9(12(16)17)6-11(8)21(18,19)15-7-13(2,3)20-4/h5-6,15H,7H2,1-4H3,(H,16,17)
InChIKeyCCNMTMPUGQPZFY-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.25
Rot. Bonds6

About 3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid

3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid (PubChem CID 104654823) has the molecular formula C13H18FNO4S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
PubChem CID104654823
Molecular FormulaC13H18FNO4S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
SMILESCSC(C)(C)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1C
InChIInChI=1S/C13H18FNO4S2/c1-8-10(14)5-9(12(16)17)6-11(8)21(18,19)15-7-13(2,3)20-4/h5-6,15H,7H2,1-4H3,(H,16,17)
InChIKeyCCNMTMPUGQPZFY-UHFFFAOYSA-N
XLogP2.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092
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-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902
3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 61043671
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168371
3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64551365
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
3-fluoro-4-methyl-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426857
2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654829

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid (CID 104654823) is 3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid is CSC(C)(C)CNS(=O)(=O)c1cc(C(=O)O)cc(F)c1C.
What is the InChIKey of 3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The InChIKey is CCNMTMPUGQPZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S2/c1-8-10(14)5-9(12(16)17)6-11(8)21(18,19)15-7-13(2,3)20-4/h5-6,15H,7H2,1-4H3,(H,16,17).
What are the key properties of 3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid?
3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid has a molecular weight of 335.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104654823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).