3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid

C12H8F3NO4S2 — CID 51115485

IUPAC3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc(F)c(F)c2F)sc1C(=O)O
InChIInChI=1S/C12H8F3NO4S2/c1-5-4-8(21-11(5)12(17)18)22(19,20)16-7-3-2-6(13)9(14)10(7)15/h2-4,16H,1H3,(H,17,18)
InChIKeySWNINSZBXLIXQI-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.97
Rot. Bonds4

About 3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid

3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 51115485) has the molecular formula C12H8F3NO4S2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID51115485
Molecular FormulaC12H8F3NO4S2
Molecular Weight351.33 g/mol
Exact Mass350.98
IUPAC Name3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc(F)c(F)c2F)sc1C(=O)O
InChIInChI=1S/C12H8F3NO4S2/c1-5-4-8(21-11(5)12(17)18)22(19,20)16-7-3-2-6(13)9(14)10(7)15/h2-4,16H,1H3,(H,17,18)
InChIKeySWNINSZBXLIXQI-UHFFFAOYSA-N
XLogP2.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2,4-difluorophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43311182
5-[(2-bromo-5-fluorophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 103752852
5-[(2-bromo-5-chlorophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 81269683
5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61026611
5-[(2,5-dibromophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43716909
3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43311197
5-[(3,5-dimethylphenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43311185
5-[(2-methoxy-5-methylphenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 51115488
5-[(4-bromophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43311160
5-[(2-bromo-6-methoxy-3-pyridinyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 71847214
3-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid
CID 51121366
5-[(4-bromo-3-methylphenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43311184

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid (CID 51115485) is 3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)Nc2ccc(F)c(F)c2F)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is SWNINSZBXLIXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4S2/c1-5-4-8(21-11(5)12(17)18)22(19,20)16-7-3-2-6(13)9(14)10(7)15/h2-4,16H,1H3,(H,17,18).
What are the key properties of 3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid?
3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 351.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 51115485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).