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

C36H48N2O8S — CID 67496008

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

[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol (PubChem CID 67496008) has the molecular formula C36H48N2O8S and a molecular weight of 668.85 g/mol. Its IUPAC name is [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
• PubChem CID: 67496008
• Molecular Formula: C36H48N2O8S
• Molecular Weight: 668.85 g/mol
• Exact Mass: 668.31
• IUPAC Name: [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](CO)[C@@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C36H48N2O8S/c1-27-5-12-32(13-6-27)47(40,41)38-22-31(24-39)36(30-10-7-28(8-11-30)25-44-20-19-43-3)35(23-38)46-26-29-9-14-34-33(21-29)37(16-18-45-34)15-4-17-42-2/h5-14,21,31,35-36,39H,4,15-20,22-26H2,1-3H3/t31-,35-,36-/m0/s1
• InChIKey: AZIFQEZYFOEJCD-AENKNVQRSA-N
• XLogP: 4.38
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.85
LogP ≤ 5	4.38
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 [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol?

The IUPAC name of [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol (CID 67496008) is [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol.

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

The canonical SMILES for [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](CO)[C@@H]3c3ccc(COCCOC)cc3)cc21.

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

The InChIKey is AZIFQEZYFOEJCD-AENKNVQRSA-N. The full InChI is InChI=1S/C36H48N2O8S/c1-27-5-12-32(13-6-27)47(40,41)38-22-31(24-39)36(30-10-7-28(8-11-30)25-44-20-19-43-3)35(23-38)46-26-29-9-14-34-33(21-29)37(16-18-45-34)15-4-17-42-2/h5-14,21,31,35-36,39H,4,15-20,22-26H2,1-3H3/t31-,35-,36-/m0/s1.

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

[(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol has a molecular weight of 668.85 g/mol, XLogP of 4.38, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-4-[4-(2-methoxyethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol is sourced from PubChem (CID 67496008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).