2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide

C31H36N4O7S — CID 124539686

About 2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide

2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 124539686) has the molecular formula C31H36N4O7S and a molecular weight of 608.72 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 124539686
• Molecular Formula: C31H36N4O7S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.23
• IUPAC Name: 2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1
• InChI: InChI=1S/C31H36N4O7S/c1-40-26-13-15-29(16-14-26)43(38,39)35(18-17-24-6-3-2-4-7-24)22-30(36)34-33-20-25-9-11-27(12-10-25)42-23-31(37)32-21-28-8-5-19-41-28/h2-4,6-7,9-16,20,28H,5,8,17-19,21-23H2,1H3,(H,32,37)(H,34,36)/b33-20+/t28-/m1/s1
• InChIKey: IFJVMERSDDZBCS-RBVAJZFBSA-N
• XLogP: 2.75
• TPSA: 135.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide (CID 124539686) is 2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is IFJVMERSDDZBCS-RBVAJZFBSA-N. The full InChI is InChI=1S/C31H36N4O7S/c1-40-26-13-15-29(16-14-26)43(38,39)35(18-17-24-6-3-2-4-7-24)22-30(36)34-33-20-25-9-11-27(12-10-25)42-23-31(37)32-21-28-8-5-19-41-28/h2-4,6-7,9-16,20,28H,5,8,17-19,21-23H2,1H3,(H,32,37)(H,34,36)/b33-20+/t28-/m1/s1.

What are the key properties of 2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide?

2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 608.72 g/mol, XLogP of 2.75, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124539686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).