(2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol

C38H52N2O8S2 — CID 67496247

About (2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol

(2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol (PubChem CID 67496247) has the molecular formula C38H52N2O8S2 and a molecular weight of 728.97 g/mol. Its IUPAC name is (2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol
• PubChem CID: 67496247
• Molecular Formula: C38H52N2O8S2
• Molecular Weight: 728.97 g/mol
• Exact Mass: 728.32
• IUPAC Name: (2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](OC[C@@H](C)O)[C@@H]3c3ccc(COCCSC)cc3)cc21
• InChI: InChI=1S/C38H52N2O8S2/c1-28-6-13-33(14-7-28)50(42,43)40-23-36(47-25-29(2)41)38(32-11-8-30(9-12-32)26-45-20-21-49-4)37(24-40)48-27-31-10-15-35-34(22-31)39(17-19-46-35)16-5-18-44-3/h6-15,22,29,36-38,41H,5,16-21,23-27H2,1-4H3/t29-,36-,37+,38+/m1/s1
• InChIKey: LESBXBYMCFXVCC-DSOOMJFASA-N
• XLogP: 5.25
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.97
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol?

The IUPAC name of (2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol (CID 67496247) is (2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol.

What is the SMILES notation for (2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol?

The canonical SMILES for (2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](OC[C@@H](C)O)[C@@H]3c3ccc(COCCSC)cc3)cc21.

What is the InChIKey of (2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol?

The InChIKey is LESBXBYMCFXVCC-DSOOMJFASA-N. The full InChI is InChI=1S/C38H52N2O8S2/c1-28-6-13-33(14-7-28)50(42,43)40-23-36(47-25-29(2)41)38(32-11-8-30(9-12-32)26-45-20-21-49-4)37(24-40)48-27-31-10-15-35-34(22-31)39(17-19-46-35)16-5-18-44-3/h6-15,22,29,36-38,41H,5,16-21,23-27H2,1-4H3/t29-,36-,37+,38+/m1/s1.

What are the key properties of (2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol?

(2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol has a molecular weight of 728.97 g/mol, XLogP of 5.25, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3S,4R,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonyl-4-[4-(2-methylsulfanylethoxymethyl)phenyl]piperidin-3-yl]oxypropan-2-ol is sourced from PubChem (CID 67496247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).