2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol

C25H33NO5S — CID 138518234

About 2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol

2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol (PubChem CID 138518234) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is 2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol.

Molecular Properties

• Compound Name: 2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol
• PubChem CID: 138518234
• Molecular Formula: C25H33NO5S
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.21
• IUPAC Name: 2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol
• SMILES: CCc1ccc2c(c1)CCC(C)N2S(=O)(=O)c1ccc(OC(CO)C2CCOCC2)cc1
• InChI: InChI=1S/C25H33NO5S/c1-3-19-5-11-24-21(16-19)6-4-18(2)26(24)32(28,29)23-9-7-22(8-10-23)31-25(17-27)20-12-14-30-15-13-20/h5,7-11,16,18,20,25,27H,3-4,6,12-15,17H2,1-2H3
• InChIKey: BXYZOJUSQAYFNZ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol?

The IUPAC name of 2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol (CID 138518234) is 2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol.

What is the SMILES notation for 2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol?

The canonical SMILES for 2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol is CCc1ccc2c(c1)CCC(C)N2S(=O)(=O)c1ccc(OC(CO)C2CCOCC2)cc1.

What is the InChIKey of 2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol?

The InChIKey is BXYZOJUSQAYFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-3-19-5-11-24-21(16-19)6-4-18(2)26(24)32(28,29)23-9-7-22(8-10-23)31-25(17-27)20-12-14-30-15-13-20/h5,7-11,16,18,20,25,27H,3-4,6,12-15,17H2,1-2H3.

What are the key properties of 2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol?

2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol has a molecular weight of 459.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol is sourced from PubChem (CID 138518234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).