oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate

C27H36N2O8S — CID 20978894

About oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate

oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate (PubChem CID 20978894) has the molecular formula C27H36N2O8S and a molecular weight of 548.66 g/mol. Its IUPAC name is oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate
• PubChem CID: 20978894
• Molecular Formula: C27H36N2O8S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.22
• IUPAC Name: oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC2CCCO2)C(O)(NC(=O)OC2CCOC2)C(C)Cc2ccccc2)cc1
• InChI: InChI=1S/C27H36N2O8S/c1-20(17-21-7-4-3-5-8-21)27(31,28-26(30)37-24-14-16-35-19-24)29(18-23-9-6-15-36-23)38(32,33)25-12-10-22(34-2)11-13-25/h3-5,7-8,10-13,20,23-24,31H,6,9,14-19H2,1-2H3,(H,28,30)
• InChIKey: OWWZIEAWECDEOD-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate?

The IUPAC name of oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate (CID 20978894) is oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate.

What is the SMILES notation for oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate?

The canonical SMILES for oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate is COc1ccc(S(=O)(=O)N(CC2CCCO2)C(O)(NC(=O)OC2CCOC2)C(C)Cc2ccccc2)cc1.

What is the InChIKey of oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate?

The InChIKey is OWWZIEAWECDEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O8S/c1-20(17-21-7-4-3-5-8-21)27(31,28-26(30)37-24-14-16-35-19-24)29(18-23-9-6-15-36-23)38(32,33)25-12-10-22(34-2)11-13-25/h3-5,7-8,10-13,20,23-24,31H,6,9,14-19H2,1-2H3,(H,28,30).

What are the key properties of oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate?

oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate has a molecular weight of 548.66 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate is sourced from PubChem (CID 20978894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).