4-[(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]butan-2-ol

C39H54N2O8S — CID 67496834

About 4-[(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]butan-2-ol

4-[(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]butan-2-ol (PubChem CID 67496834) has the molecular formula C39H54N2O8S and a molecular weight of 710.93 g/mol. Its IUPAC name is 4-[(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]butan-2-ol.

Molecular Properties

• Compound Name: 4-[(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]butan-2-ol
• PubChem CID: 67496834
• Molecular Formula: C39H54N2O8S
• Molecular Weight: 710.93 g/mol
• Exact Mass: 710.36
• IUPAC Name: 4-[(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]butan-2-ol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](CCC(C)O)[C@@H]3c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C39H54N2O8S/c1-29-6-15-35(16-7-29)50(43,44)41-25-34(12-8-30(2)42)39(33-13-9-31(10-14-33)27-47-23-22-46-4)38(26-41)49-28-32-11-17-37-36(24-32)40(19-21-48-37)18-5-20-45-3/h6-7,9-11,13-17,24,30,34,38-39,42H,5,8,12,18-23,25-28H2,1-4H3/t30?,34-,38+,39+/m1/s1
• InChIKey: QCLDIXXWNSQWPH-MVGPMZGWSA-N
• XLogP: 5.54
• 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	5.54
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 4-[(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]butan-2-ol?

The IUPAC name of 4-[(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]butan-2-ol (CID 67496834) is 4-[(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]butan-2-ol.

What is the SMILES notation for 4-[(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]butan-2-ol?

The canonical SMILES for 4-[(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]butan-2-ol is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](CCC(C)O)[C@@H]3c3ccc(COCCOC)cc3)cc21.

What is the InChIKey of 4-[(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]butan-2-ol?

The InChIKey is QCLDIXXWNSQWPH-MVGPMZGWSA-N. The full InChI is InChI=1S/C39H54N2O8S/c1-29-6-15-35(16-7-29)50(43,44)41-25-34(12-8-30(2)42)39(33-13-9-31(10-14-33)27-47-23-22-46-4)38(26-41)49-28-32-11-17-37-36(24-32)40(19-21-48-37)18-5-20-45-3/h6-7,9-11,13-17,24,30,34,38-39,42H,5,8,12,18-23,25-28H2,1-4H3/t30?,34-,38+,39+/m1/s1.

What are the key properties of 4-[(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]butan-2-ol?

4-[(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]butan-2-ol has a molecular weight of 710.93 g/mol, XLogP of 5.54, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(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]butan-2-ol is sourced from PubChem (CID 67496834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).