(2R)-4-[(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-ol

C36H48N2O7S — CID 68653075

About (2R)-4-[(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-ol

(2R)-4-[(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-ol (PubChem CID 68653075) has the molecular formula C36H48N2O7S and a molecular weight of 652.85 g/mol. Its IUPAC name is (2R)-4-[(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-ol.

Molecular Properties

• Compound Name: (2R)-4-[(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-ol
• PubChem CID: 68653075
• Molecular Formula: C36H48N2O7S
• Molecular Weight: 652.85 g/mol
• Exact Mass: 652.32
• IUPAC Name: (2R)-4-[(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-ol
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](CC[C@@H](C)O)C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C36H48N2O7S/c1-26-6-15-32(16-7-26)46(40,41)38-24-36(33(23-30(38)12-8-27(2)39)29-10-13-31(43-4)14-11-29)45-25-28-9-17-35-34(22-28)37(19-21-44-35)18-5-20-42-3/h6-7,9-11,13-17,22,27,30,33,36,39H,5,8,12,18-21,23-25H2,1-4H3/t27-,30-,33-,36+/m1/s1
• InChIKey: LCQLKBOHOAISQP-QVUCPDGZSA-N
• XLogP: 5.53
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(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-ol?

The IUPAC name of (2R)-4-[(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-ol (CID 68653075) is (2R)-4-[(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-ol.

What is the SMILES notation for (2R)-4-[(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-ol?

The canonical SMILES for (2R)-4-[(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-ol is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](CC[C@@H](C)O)C[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of (2R)-4-[(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-ol?

The InChIKey is LCQLKBOHOAISQP-QVUCPDGZSA-N. The full InChI is InChI=1S/C36H48N2O7S/c1-26-6-15-32(16-7-26)46(40,41)38-24-36(33(23-30(38)12-8-27(2)39)29-10-13-31(43-4)14-11-29)45-25-28-9-17-35-34(22-28)37(19-21-44-35)18-5-20-42-3/h6-7,9-11,13-17,22,27,30,33,36,39H,5,8,12,18-21,23-25H2,1-4H3/t27-,30-,33-,36+/m1/s1.

What are the key properties of (2R)-4-[(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-ol?

(2R)-4-[(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-ol has a molecular weight of 652.85 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(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-ol is sourced from PubChem (CID 68653075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).