5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide

C10H12BrClF3NO2S2 — CID 80580075

IUPAC5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C10H12BrClF3NO2S2/c1-2-3-4-16(6-10(13,14)15)20(17,18)8-5-7(12)9(11)19-8/h5H,2-4,6H2,1H3
InChIKeyPQVSIQALUSFSKI-UHFFFAOYSA-N
MW414.70 g/mol
LogP4.52
Rot. Bonds6

About 5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide

5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide (PubChem CID 80580075) has the molecular formula C10H12BrClF3NO2S2 and a molecular weight of 414.70 g/mol. Its IUPAC name is 5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
PubChem CID80580075
Molecular FormulaC10H12BrClF3NO2S2
Molecular Weight414.70 g/mol
Exact Mass412.91
IUPAC Name5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
SMILESCCCCN(CC(F)(F)F)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C10H12BrClF3NO2S2/c1-2-3-4-16(6-10(13,14)15)20(17,18)8-5-7(12)9(11)19-8/h5H,2-4,6H2,1H3
InChIKeyPQVSIQALUSFSKI-UHFFFAOYSA-N
XLogP4.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.70
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide (CID 80580075) is 5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide is CCCCN(CC(F)(F)F)S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
The InChIKey is PQVSIQALUSFSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClF3NO2S2/c1-2-3-4-16(6-10(13,14)15)20(17,18)8-5-7(12)9(11)19-8/h5H,2-4,6H2,1H3.
What are the key properties of 5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide has a molecular weight of 414.70 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 80580075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).