5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide

C11H12ClF6NO3S2 — CID 11430071

IUPAC5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(N[C@H](CO)C(CC(F)(F)F)CC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C11H12ClF6NO3S2/c12-8-1-2-9(23-8)24(21,22)19-7(5-20)6(3-10(13,14)15)4-11(16,17)18/h1-2,6-7,19-20H,3-5H2/t7-/m1/s1
InChIKeyCJEZEJKUSJGLHH-SSDOTTSWSA-N
MW419.80 g/mol
LogP3.56
Rot. Bonds7

About 5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide

5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide (PubChem CID 11430071) has the molecular formula C11H12ClF6NO3S2 and a molecular weight of 419.80 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide
PubChem CID11430071
Molecular FormulaC11H12ClF6NO3S2
Molecular Weight419.80 g/mol
Exact Mass418.99
IUPAC Name5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(N[C@H](CO)C(CC(F)(F)F)CC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C11H12ClF6NO3S2/c12-8-1-2-9(23-8)24(21,22)19-7(5-20)6(3-10(13,14)15)4-11(16,17)18/h1-2,6-7,19-20H,3-5H2/t7-/m1/s1
InChIKeyCJEZEJKUSJGLHH-SSDOTTSWSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.80
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide (CID 11430071) is 5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide is O=S(=O)(N[C@H](CO)C(CC(F)(F)F)CC(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide?
The InChIKey is CJEZEJKUSJGLHH-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12ClF6NO3S2/c12-8-1-2-9(23-8)24(21,22)19-7(5-20)6(3-10(13,14)15)4-11(16,17)18/h1-2,6-7,19-20H,3-5H2/t7-/m1/s1.
What are the key properties of 5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide?
5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide has a molecular weight of 419.80 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-5,5,5-trifluoro-1-hydroxy-3-(2,2,2-trifluoroethyl)pentan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 11430071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).