5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid

C10H11BrF3NO4S2 — CID 60952153

IUPAC5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C10H11BrF3NO4S2/c1-2-3-15(5-10(12,13)14)21(18,19)7-4-6(9(16)17)20-8(7)11/h4H,2-3,5H2,1H3,(H,16,17)
InChIKeyNTXUSGFJBDUGCS-UHFFFAOYSA-N
MW410.23 g/mol
LogP3.17
Rot. Bonds6

About 5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid

5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 60952153) has the molecular formula C10H11BrF3NO4S2 and a molecular weight of 410.23 g/mol. Its IUPAC name is 5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID60952153
Molecular FormulaC10H11BrF3NO4S2
Molecular Weight410.23 g/mol
Exact Mass408.93
IUPAC Name5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C10H11BrF3NO4S2/c1-2-3-15(5-10(12,13)14)21(18,19)7-4-6(9(16)17)20-8(7)11/h4H,2-3,5H2,1H3,(H,16,17)
InChIKeyNTXUSGFJBDUGCS-UHFFFAOYSA-N
XLogP3.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid (CID 60952153) is 5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid is CCCN(CC(F)(F)F)S(=O)(=O)c1cc(C(=O)O)sc1Br.
What is the InChIKey of 5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is NTXUSGFJBDUGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO4S2/c1-2-3-15(5-10(12,13)14)21(18,19)7-4-6(9(16)17)20-8(7)11/h4H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 410.23 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 60952153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).