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

C38H52N2O8S — CID 67061781

About [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)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-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol (PubChem CID 67061781) has the molecular formula C38H52N2O8S and a molecular weight of 696.91 g/mol. Its IUPAC name is [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)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-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol
• PubChem CID: 67061781
• Molecular Formula: C38H52N2O8S
• Molecular Weight: 696.91 g/mol
• Exact Mass: 696.34
• IUPAC Name: [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](CO)C[C@@H]3c3ccc(COCC(C)COC)cc3)cc21
• InChI: InChI=1S/C38H52N2O8S/c1-28-6-13-34(14-7-28)49(42,43)40-22-38(48-27-31-10-15-37-36(20-31)39(17-19-47-37)16-5-18-44-3)35(21-33(40)23-41)32-11-8-30(9-12-32)26-46-25-29(2)24-45-4/h6-15,20,29,33,35,38,41H,5,16-19,21-27H2,1-4H3/t29?,33-,35+,38-/m0/s1
• InChIKey: TXSOMWZPEKRBPC-OTPUSYOPSA-N
• XLogP: 5.15
• 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	5.15
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-[(3-methoxy-2-methylpropoxy)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-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol (CID 67061781) is [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)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-[(3-methoxy-2-methylpropoxy)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-[(3-methoxy-2-methylpropoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](CO)C[C@@H]3c3ccc(COCC(C)COC)cc3)cc21.

What is the InChIKey of [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)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 TXSOMWZPEKRBPC-OTPUSYOPSA-N. The full InChI is InChI=1S/C38H52N2O8S/c1-28-6-13-34(14-7-28)49(42,43)40-22-38(48-27-31-10-15-37-36(20-31)39(17-19-47-37)16-5-18-44-3)35(21-33(40)23-41)32-11-8-30(9-12-32)26-46-25-29(2)24-45-4/h6-15,20,29,33,35,38,41H,5,16-19,21-27H2,1-4H3/t29?,33-,35+,38-/m0/s1.

What are the key properties of [(2S,4R,5R)-4-[4-[(3-methoxy-2-methylpropoxy)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-[(3-methoxy-2-methylpropoxy)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 5.15, 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-[(3-methoxy-2-methylpropoxy)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 67061781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).