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

C26H25F6N3O5S — CID 122662285

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

2-[(2S)-1-(4-cyanophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(oxan-4-yl)acetamide (PubChem CID 122662285) has the molecular formula C26H25F6N3O5S and a molecular weight of 605.56 g/mol. Its IUPAC name is 2-[(2S)-1-(4-cyanophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(oxan-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-(4-cyanophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(oxan-4-yl)acetamide
• PubChem CID: 122662285
• Molecular Formula: C26H25F6N3O5S
• Molecular Weight: 605.56 g/mol
• Exact Mass: 605.14
• IUPAC Name: 2-[(2S)-1-(4-cyanophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(oxan-4-yl)acetamide
• SMILES: N#Cc1ccc(S(=O)(=O)N2c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]2CC(=O)NC2CCOCC2)cc1
• InChI: InChI=1S/C26H25F6N3O5S/c27-25(28,29)24(37,26(30,31)32)18-4-8-22-17(13-18)3-5-20(14-23(36)34-19-9-11-40-12-10-19)35(22)41(38,39)21-6-1-16(15-33)2-7-21/h1-2,4,6-8,13,19-20,37H,3,5,9-12,14H2,(H,34,36)/t20-/m0/s1
• InChIKey: ZBSKEVWJHGEOCO-FQEVSTJZSA-N
• XLogP: 4.07
• TPSA: 119.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-(4-cyanophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(oxan-4-yl)acetamide (CID 122662285) is 2-[(2S)-1-(4-cyanophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(oxan-4-yl)acetamide.

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

The canonical SMILES for 2-[(2S)-1-(4-cyanophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(oxan-4-yl)acetamide is N#Cc1ccc(S(=O)(=O)N2c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]2CC(=O)NC2CCOCC2)cc1.

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

The InChIKey is ZBSKEVWJHGEOCO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25F6N3O5S/c27-25(28,29)24(37,26(30,31)32)18-4-8-22-17(13-18)3-5-20(14-23(36)34-19-9-11-40-12-10-19)35(22)41(38,39)21-6-1-16(15-33)2-7-21/h1-2,4,6-8,13,19-20,37H,3,5,9-12,14H2,(H,34,36)/t20-/m0/s1.

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

2-[(2S)-1-(4-cyanophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(oxan-4-yl)acetamide has a molecular weight of 605.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(4-cyanophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 122662285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).