4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid

C11H14F3NO4S2 — CID 102748381

IUPAC4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C11H14F3NO4S2/c1-3-4-15(6-11(12,13)14)21(18,19)9-7(2)5-20-8(9)10(16)17/h5H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyIATYNZAVUQOHIA-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.72
Rot. Bonds6

About 4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid

4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 102748381) has the molecular formula C11H14F3NO4S2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID102748381
Molecular FormulaC11H14F3NO4S2
Molecular Weight345.36 g/mol
Exact Mass345.03
IUPAC Name4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1c(C)csc1C(=O)O
InChIInChI=1S/C11H14F3NO4S2/c1-3-4-15(6-11(12,13)14)21(18,19)9-7(2)5-20-8(9)10(16)17/h5H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyIATYNZAVUQOHIA-UHFFFAOYSA-N
XLogP2.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid (CID 102748381) is 4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid is CCCN(CC(F)(F)F)S(=O)(=O)c1c(C)csc1C(=O)O.
What is the InChIKey of 4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is IATYNZAVUQOHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4S2/c1-3-4-15(6-11(12,13)14)21(18,19)9-7(2)5-20-8(9)10(16)17/h5H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 102748381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).