methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

C27H35NO6S — CID 138518392

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

methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (PubChem CID 138518392) has the molecular formula C27H35NO6S and a molecular weight of 501.65 g/mol. Its IUPAC name is methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

• Compound Name: methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
• PubChem CID: 138518392
• Molecular Formula: C27H35NO6S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.22
• IUPAC Name: methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
• SMILES: CCc1ccc2c(c1)CC(C)(C)CN2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)OC)c1
• InChI: InChI=1S/C27H35NO6S/c1-5-19-6-8-24-21(14-19)16-27(2,3)18-28(24)35(30,31)22-7-9-25(23(15-22)26(29)32-4)34-17-20-10-12-33-13-11-20/h6-9,14-15,20H,5,10-13,16-18H2,1-4H3
• InChIKey: YPURAASEMVJFPB-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (CID 138518392) is methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

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

The canonical SMILES for methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is CCc1ccc2c(c1)CC(C)(C)CN2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)OC)c1.

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

The InChIKey is YPURAASEMVJFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO6S/c1-5-19-6-8-24-21(14-19)16-27(2,3)18-28(24)35(30,31)22-7-9-25(23(15-22)26(29)32-4)34-17-20-10-12-33-13-11-20/h6-9,14-15,20H,5,10-13,16-18H2,1-4H3.

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

methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate has a molecular weight of 501.65 g/mol, XLogP of 4.62, 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-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 138518392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).