1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one

C26H26F7NO5S — CID 153242825

About 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one

1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one (PubChem CID 153242825) has the molecular formula C26H26F7NO5S and a molecular weight of 597.55 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one
• PubChem CID: 153242825
• Molecular Formula: C26H26F7NO5S
• Molecular Weight: 597.55 g/mol
• Exact Mass: 597.14
• IUPAC Name: 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one
• SMILES: O=C(CC1CCOCC1)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H26F7NO5S/c27-19-3-6-22(7-4-19)40(37,38)34-20(15-21(35)13-16-9-11-39-12-10-16)5-1-17-14-18(2-8-23(17)34)24(36,25(28,29)30)26(31,32)33/h2-4,6-8,14,16,20,36H,1,5,9-13,15H2/t20-/m0/s1
• InChIKey: WRTXQJJQMCJLCE-FQEVSTJZSA-N
• XLogP: 5.42
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one?

The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one (CID 153242825) is 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one.

What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one?

The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one is O=C(CC1CCOCC1)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one?

The InChIKey is WRTXQJJQMCJLCE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26F7NO5S/c27-19-3-6-22(7-4-19)40(37,38)34-20(15-21(35)13-16-9-11-39-12-10-16)5-1-17-14-18(2-8-23(17)34)24(36,25(28,29)30)26(31,32)33/h2-4,6-8,14,16,20,36H,1,5,9-13,15H2/t20-/m0/s1.

What are the key properties of 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one?

1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one has a molecular weight of 597.55 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxan-4-yl)propan-2-one is sourced from PubChem (CID 153242825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).