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

C21H17F7N2O4S — CID 144805050

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

2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide (PubChem CID 144805050) has the molecular formula C21H17F7N2O4S and a molecular weight of 526.43 g/mol. Its IUPAC name is 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide
• PubChem CID: 144805050
• Molecular Formula: C21H17F7N2O4S
• Molecular Weight: 526.43 g/mol
• Exact Mass: 526.08
• IUPAC Name: 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide
• SMILES: C=NC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C21H17F7N2O4S/c1-29-18(31)11-15-6-2-12-10-13(19(32,20(23,24)25)21(26,27)28)3-9-17(12)30(15)35(33,34)16-7-4-14(22)5-8-16/h3-5,7-10,15,32H,1-2,6,11H2/t15-/m0/s1
• InChIKey: RCGHYNWZXMKDRH-HNNXBMFYSA-N
• XLogP: 4.27
• TPSA: 87.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide (CID 144805050) is 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide.

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

The canonical SMILES for 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide is C=NC(=O)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 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide?

The InChIKey is RCGHYNWZXMKDRH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17F7N2O4S/c1-29-18(31)11-15-6-2-12-10-13(19(32,20(23,24)25)21(26,27)28)3-9-17(12)30(15)35(33,34)16-7-4-14(22)5-8-16/h3-5,7-10,15,32H,1-2,6,11H2/t15-/m0/s1.

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

2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide has a molecular weight of 526.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylideneacetamide is sourced from PubChem (CID 144805050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).