6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C38H50N2O8S2 — CID 87805572

About 6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 87805572) has the molecular formula C38H50N2O8S2 and a molecular weight of 726.96 g/mol. Its IUPAC name is 6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 87805572
• Molecular Formula: C38H50N2O8S2
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.30
• IUPAC Name: 6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)CC(OC[C@H]4CO4)C3c3ccc(CSCCOC)cc3)cc21
• InChI: InChI=1S/C38H50N2O8S2/c1-28-5-12-33(13-6-28)50(41,42)40-22-36(47-24-30-9-14-35-34(21-30)39(16-18-45-35)15-4-17-43-2)38(37(23-40)48-26-32-25-46-32)31-10-7-29(8-11-31)27-49-20-19-44-3/h5-14,21,32,36-38H,4,15-20,22-27H2,1-3H3/t32-,36+,37?,38?/m1/s1
• InChIKey: WVCAABPREBMYQR-KOOXKEFGSA-N
• XLogP: 5.27
• TPSA: 99.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	5.27
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 87805572) is 6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)CC(OC[C@H]4CO4)C3c3ccc(CSCCOC)cc3)cc21.

What is the InChIKey of 6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is WVCAABPREBMYQR-KOOXKEFGSA-N. The full InChI is InChI=1S/C38H50N2O8S2/c1-28-5-12-33(13-6-28)50(41,42)40-22-36(47-24-30-9-14-35-34(21-30)39(16-18-45-35)15-4-17-43-2)38(37(23-40)48-26-32-25-46-32)31-10-7-29(8-11-31)27-49-20-19-44-3/h5-14,21,32,36-38H,4,15-20,22-27H2,1-3H3/t32-,36+,37?,38?/m1/s1.

What are the key properties of 6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 726.96 g/mol, XLogP of 5.27, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 87805572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).