1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-ol

C40H56N2O8S — CID 142705554

About 1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-ol

1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-ol (PubChem CID 142705554) has the molecular formula C40H56N2O8S and a molecular weight of 724.96 g/mol. Its IUPAC name is 1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-ol
• PubChem CID: 142705554
• Molecular Formula: C40H56N2O8S
• Molecular Weight: 724.96 g/mol
• Exact Mass: 724.38
• IUPAC Name: 1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-ol
• SMILES: CCO[C@H](C)COCc1ccc([C@H]2C[C@@H](CC(C)O)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
• InChI: InChI=1S/C40H56N2O8S/c1-6-48-31(4)26-47-27-32-10-13-34(14-11-32)37-24-35(22-30(3)43)42(51(44,45)36-15-8-29(2)9-16-36)25-40(37)50-28-33-12-17-39-38(23-33)41(19-21-49-39)18-7-20-46-5/h8-17,23,30-31,35,37,40,43H,6-7,18-22,24-28H2,1-5H3/t30?,31-,35-,37-,40+/m1/s1
• InChIKey: RLSXAJPJFFGIHA-NYCACDMWSA-N
• XLogP: 6.08
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.96
LogP ≤ 5	6.08
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 1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-ol?

The IUPAC name of 1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-ol (CID 142705554) is 1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-ol.

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

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

What is the InChIKey of 1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-ol?

The InChIKey is RLSXAJPJFFGIHA-NYCACDMWSA-N. The full InChI is InChI=1S/C40H56N2O8S/c1-6-48-31(4)26-47-27-32-10-13-34(14-11-32)37-24-35(22-30(3)43)42(51(44,45)36-15-8-29(2)9-16-36)25-40(37)50-28-33-12-17-39-38(23-33)41(19-21-49-39)18-7-20-46-5/h8-17,23,30-31,35,37,40,43H,6-7,18-22,24-28H2,1-5H3/t30?,31-,35-,37-,40+/m1/s1.

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

1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-ol has a molecular weight of 724.96 g/mol, XLogP of 6.08, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R,5R)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-2-ol is sourced from PubChem (CID 142705554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).