5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

C27H31F3NO6S- — CID 151133514

About 5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (PubChem CID 151133514) has the molecular formula C27H31F3NO6S- and a molecular weight of 554.61 g/mol. Its IUPAC name is 5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

• Compound Name: 5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
• PubChem CID: 151133514
• Molecular Formula: C27H31F3NO6S-
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.18
• IUPAC Name: 5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
• SMILES: CCc1ccc2c(c1)CC[C@@](C)(CC(F)(F)F)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)[O-])c1
• InChI: InChI=1S/C27H32F3NO6S/c1-3-18-4-6-23-20(14-18)8-11-26(2,17-27(28,29)30)31(23)38(34,35)21-5-7-24(22(15-21)25(32)33)37-16-19-9-12-36-13-10-19/h4-7,14-15,19H,3,8-13,16-17H2,1-2H3,(H,32,33)/p-1/t26-/m0/s1
• InChIKey: MUSOZZFRDGWVKP-SANMLTNESA-M
• XLogP: 4.27
• TPSA: 95.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

The IUPAC name of 5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (CID 151133514) is 5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

What is the SMILES notation for 5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

The canonical SMILES for 5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is CCc1ccc2c(c1)CC[C@@](C)(CC(F)(F)F)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)[O-])c1.

What is the InChIKey of 5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

The InChIKey is MUSOZZFRDGWVKP-SANMLTNESA-M. The full InChI is InChI=1S/C27H32F3NO6S/c1-3-18-4-6-23-20(14-18)8-11-26(2,17-27(28,29)30)31(23)38(34,35)21-5-7-24(22(15-21)25(32)33)37-16-19-9-12-36-13-10-19/h4-7,14-15,19H,3,8-13,16-17H2,1-2H3,(H,32,33)/p-1/t26-/m0/s1.

What are the key properties of 5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate has a molecular weight of 554.61 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-6-ethyl-2-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydroquinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 151133514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).