1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one

C23H24F5NO4S — CID 162595348

About 1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one

1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one (PubChem CID 162595348) has the molecular formula C23H24F5NO4S and a molecular weight of 505.51 g/mol. Its IUPAC name is 1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one
• PubChem CID: 162595348
• Molecular Formula: C23H24F5NO4S
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.13
• IUPAC Name: 1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one
• SMILES: CC(=O)C[C@@H]1CCc2cc(C(O)(C(C)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C23H24F5NO4S/c1-14-4-9-19(10-5-14)34(32,33)29-18(12-15(2)30)8-6-16-13-17(7-11-20(16)29)22(31,21(3,24)25)23(26,27)28/h4-5,7,9-11,13,18,31H,6,8,12H2,1-3H3/t18-,22?/m0/s1
• InChIKey: HUXXAUZCRUNHPC-HXBUSHRASA-N
• XLogP: 4.89
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one?

The IUPAC name of 1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one (CID 162595348) is 1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one.

What is the SMILES notation for 1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one?

The canonical SMILES for 1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one is CC(=O)C[C@@H]1CCc2cc(C(O)(C(C)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one?

The InChIKey is HUXXAUZCRUNHPC-HXBUSHRASA-N. The full InChI is InChI=1S/C23H24F5NO4S/c1-14-4-9-19(10-5-14)34(32,33)29-18(12-15(2)30)8-6-16-13-17(7-11-20(16)29)22(31,21(3,24)25)23(26,27)28/h4-5,7,9-11,13,18,31H,6,8,12H2,1-3H3/t18-,22?/m0/s1.

What are the key properties of 1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one?

1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one has a molecular weight of 505.51 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one is sourced from PubChem (CID 162595348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).