[(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]methanol

C38H52N2O8S — CID 67389693

About [(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]methanol

[(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]methanol (PubChem CID 67389693) has the molecular formula C38H52N2O8S and a molecular weight of 696.91 g/mol. Its IUPAC name is [(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]methanol.

Molecular Properties

• Compound Name: [(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]methanol
• PubChem CID: 67389693
• Molecular Formula: C38H52N2O8S
• Molecular Weight: 696.91 g/mol
• Exact Mass: 696.34
• IUPAC Name: [(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]methanol
• SMILES: CCO[C@H](C)COCc1ccc([C@H]2C[C@@H](CO)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
• InChI: InChI=1S/C38H52N2O8S/c1-5-46-29(3)25-45-26-30-9-12-32(13-10-30)35-22-33(24-41)40(49(42,43)34-14-7-28(2)8-15-34)23-38(35)48-27-31-11-16-37-36(21-31)39(18-20-47-37)17-6-19-44-4/h7-16,21,29,33,35,38,41H,5-6,17-20,22-27H2,1-4H3/t29-,33+,35-,38+/m1/s1
• InChIKey: RHBYHRSFDQTQKY-WYTVDXEISA-N
• XLogP: 5.30
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.91
LogP ≤ 5	5.30
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 [(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]methanol?

The IUPAC name of [(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]methanol (CID 67389693) is [(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]methanol.

What is the SMILES notation for [(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]methanol?

The canonical SMILES for [(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]methanol is CCO[C@H](C)COCc1ccc([C@H]2C[C@@H](CO)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.

What is the InChIKey of [(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]methanol?

The InChIKey is RHBYHRSFDQTQKY-WYTVDXEISA-N. The full InChI is InChI=1S/C38H52N2O8S/c1-5-46-29(3)25-45-26-30-9-12-32(13-10-30)35-22-33(24-41)40(49(42,43)34-14-7-28(2)8-15-34)23-38(35)48-27-31-11-16-37-36(21-31)39(18-20-47-37)17-6-19-44-4/h7-16,21,29,33,35,38,41H,5-6,17-20,22-27H2,1-4H3/t29-,33+,35-,38+/m1/s1.

What are the key properties of [(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]methanol?

[(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]methanol has a molecular weight of 696.91 g/mol, XLogP of 5.30, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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]methanol is sourced from PubChem (CID 67389693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).