2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol

C39H54N2O8S — CID 67388805

About 2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol

2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol (PubChem CID 67388805) has the molecular formula C39H54N2O8S and a molecular weight of 710.93 g/mol. Its IUPAC name is 2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol
• PubChem CID: 67388805
• Molecular Formula: C39H54N2O8S
• Molecular Weight: 710.93 g/mol
• Exact Mass: 710.36
• IUPAC Name: 2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol
• SMILES: CCOC(C)COCc1ccc([C@H]2C[C@H](CCO)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
• InChI: InChI=1S/C39H54N2O8S/c1-5-47-30(3)26-46-27-31-9-12-33(13-10-31)36-24-34(17-20-42)41(50(43,44)35-14-7-29(2)8-15-35)25-39(36)49-28-32-11-16-38-37(23-32)40(19-22-48-38)18-6-21-45-4/h7-16,23,30,34,36,39,42H,5-6,17-22,24-28H2,1-4H3/t30?,34-,36+,39-/m0/s1
• InChIKey: FVHGFFLKIGEGEW-BXDGQSNGSA-N
• XLogP: 5.69
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.93
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol?

The IUPAC name of 2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol (CID 67388805) is 2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol.

What is the SMILES notation for 2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol?

The canonical SMILES for 2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol is CCOC(C)COCc1ccc([C@H]2C[C@H](CCO)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.

What is the InChIKey of 2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol?

The InChIKey is FVHGFFLKIGEGEW-BXDGQSNGSA-N. The full InChI is InChI=1S/C39H54N2O8S/c1-5-47-30(3)26-46-27-31-9-12-33(13-10-31)36-24-34(17-20-42)41(50(43,44)35-14-7-29(2)8-15-35)25-39(36)49-28-32-11-16-38-37(23-32)40(19-22-48-38)18-6-21-45-4/h7-16,23,30,34,36,39,42H,5-6,17-22,24-28H2,1-4H3/t30?,34-,36+,39-/m0/s1.

What are the key properties of 2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol?

2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol has a molecular weight of 710.93 g/mol, XLogP of 5.69, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethanol is sourced from PubChem (CID 67388805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).