2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide

C25H34ClN3O5S — CID 133237549

About 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide

2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 133237549) has the molecular formula C25H34ClN3O5S and a molecular weight of 524.08 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide
• PubChem CID: 133237549
• Molecular Formula: C25H34ClN3O5S
• Molecular Weight: 524.08 g/mol
• Exact Mass: 523.19
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide
• SMILES: CC(C)OCCCNC(=O)C(c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O
• InChI: InChI=1S/C25H34ClN3O5S/c1-19(2)34-16-8-15-27-25(31)24(21-9-6-5-7-10-21)29(17-20-11-13-22(26)14-12-20)23(30)18-28(3)35(4,32)33/h5-7,9-14,19,24H,8,15-18H2,1-4H3,(H,27,31)
• InChIKey: RYODAXWRAXIOGP-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.08
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide (CID 133237549) is 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide is CC(C)OCCCNC(=O)C(c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(C)(=O)=O.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide?

The InChIKey is RYODAXWRAXIOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O5S/c1-19(2)34-16-8-15-27-25(31)24(21-9-6-5-7-10-21)29(17-20-11-13-22(26)14-12-20)23(30)18-28(3)35(4,32)33/h5-7,9-14,19,24H,8,15-18H2,1-4H3,(H,27,31).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide?

2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 524.08 g/mol, XLogP of 3.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 133237549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).