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

C39H51N3O7S — CID 67389462

About 2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile

2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile (PubChem CID 67389462) has the molecular formula C39H51N3O7S and a molecular weight of 705.92 g/mol. Its IUPAC name is 2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile
• PubChem CID: 67389462
• Molecular Formula: C39H51N3O7S
• Molecular Weight: 705.92 g/mol
• Exact Mass: 705.34
• IUPAC Name: 2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile
• SMILES: CCOC(C)COCc1ccc([C@H]2C[C@@H](CC#N)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
• InChI: InChI=1S/C39H51N3O7S/c1-5-47-30(3)26-46-27-31-9-12-33(13-10-31)36-24-34(17-18-40)42(50(43,44)35-14-7-29(2)8-15-35)25-39(36)49-28-32-11-16-38-37(23-32)41(20-22-48-38)19-6-21-45-4/h7-16,23,30,34,36,39H,5-6,17,19-22,24-28H2,1-4H3/t30?,34-,36-,39+/m1/s1
• InChIKey: ZWZBHAYCNYKXCP-OYINLYDRSA-N
• XLogP: 6.22
• TPSA: 110.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.92
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
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 2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile (CID 67389462) is 2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile is CCOC(C)COCc1ccc([C@H]2C[C@@H](CC#N)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.

What is the InChIKey of 2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile?

The InChIKey is ZWZBHAYCNYKXCP-OYINLYDRSA-N. The full InChI is InChI=1S/C39H51N3O7S/c1-5-47-30(3)26-46-27-31-9-12-33(13-10-31)36-24-34(17-18-40)42(50(43,44)35-14-7-29(2)8-15-35)25-39(36)49-28-32-11-16-38-37(23-32)41(20-22-48-38)19-6-21-45-4/h7-16,23,30,34,36,39H,5-6,17,19-22,24-28H2,1-4H3/t30?,34-,36-,39+/m1/s1.

What are the key properties of 2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile?

2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile has a molecular weight of 705.92 g/mol, XLogP of 6.22, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetonitrile is sourced from PubChem (CID 67389462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).