methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

C26H33NO6S — CID 138518307

About methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (PubChem CID 138518307) has the molecular formula C26H33NO6S and a molecular weight of 487.62 g/mol. Its IUPAC name is methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

• Compound Name: methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
• PubChem CID: 138518307
• Molecular Formula: C26H33NO6S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.20
• IUPAC Name: methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
• SMILES: CCc1ccc2c(c1)CCC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)OC)c1
• InChI: InChI=1S/C26H33NO6S/c1-4-19-6-9-24-21(15-19)7-5-18(2)27(24)34(29,30)22-8-10-25(23(16-22)26(28)31-3)33-17-20-11-13-32-14-12-20/h6,8-10,15-16,18,20H,4-5,7,11-14,17H2,1-3H3
• InChIKey: FYKZMKMPFXFJNY-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

The IUPAC name of methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (CID 138518307) is methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

What is the SMILES notation for methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

The canonical SMILES for methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is CCc1ccc2c(c1)CCC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)OC)c1.

What is the InChIKey of methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

The InChIKey is FYKZMKMPFXFJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6S/c1-4-19-6-9-24-21(15-19)7-5-18(2)27(24)34(29,30)22-8-10-25(23(16-22)26(28)31-3)33-17-20-11-13-32-14-12-20/h6,8-10,15-16,18,20H,4-5,7,11-14,17H2,1-3H3.

What are the key properties of methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate has a molecular weight of 487.62 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 138518307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).