[(2R)-1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-yl] methanesulfonate

C37H50N2O9S2 — CID 91455899

About [(2R)-1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-yl] methanesulfonate

[(2R)-1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-yl] methanesulfonate (PubChem CID 91455899) has the molecular formula C37H50N2O9S2 and a molecular weight of 730.95 g/mol. Its IUPAC name is [(2R)-1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2R)-1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-yl] methanesulfonate
• PubChem CID: 91455899
• Molecular Formula: C37H50N2O9S2
• Molecular Weight: 730.95 g/mol
• Exact Mass: 730.30
• IUPAC Name: [(2R)-1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-yl] methanesulfonate
• SMILES: CC[C@H](C[C@H]1C[C@H](c2ccc(OC)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)CN1S(=O)(=O)c1ccc(C)cc1)OS(C)(=O)=O
• InChI: InChI=1S/C37H50N2O9S2/c1-6-31(48-49(5,40)41)23-30-24-34(29-11-13-32(45-4)14-12-29)37(25-39(30)50(42,43)33-15-8-27(2)9-16-33)47-26-28-10-17-36-35(22-28)38(19-21-46-36)18-7-20-44-3/h8-17,22,30-31,34,37H,6-7,18-21,23-26H2,1-5H3/t30-,31+,34+,37-/m0/s1
• InChIKey: GDVKVJHFEZXWAO-AZVJNVGYSA-N
• XLogP: 5.52
• TPSA: 120.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.95
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-yl] methanesulfonate (CID 91455899) is [(2R)-1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-yl] methanesulfonate.

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

The canonical SMILES for [(2R)-1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-yl] methanesulfonate is CC[C@H](C[C@H]1C[C@H](c2ccc(OC)cc2)[C@@H](OCc2ccc3c(c2)N(CCCOC)CCO3)CN1S(=O)(=O)c1ccc(C)cc1)OS(C)(=O)=O.

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

The InChIKey is GDVKVJHFEZXWAO-AZVJNVGYSA-N. The full InChI is InChI=1S/C37H50N2O9S2/c1-6-31(48-49(5,40)41)23-30-24-34(29-11-13-32(45-4)14-12-29)37(25-39(30)50(42,43)33-15-8-27(2)9-16-33)47-26-28-10-17-36-35(22-28)38(19-21-46-36)18-7-20-44-3/h8-17,22,30-31,34,37H,6-7,18-21,23-26H2,1-5H3/t30-,31+,34+,37-/m0/s1.

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

[(2R)-1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-yl] methanesulfonate has a molecular weight of 730.95 g/mol, XLogP of 5.52, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2R,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-yl] methanesulfonate is sourced from PubChem (CID 91455899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).