2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide

C31H31ClN4O4S — CID 133237311

About 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 133237311) has the molecular formula C31H31ClN4O4S and a molecular weight of 591.13 g/mol. Its IUPAC name is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 133237311
• Molecular Formula: C31H31ClN4O4S
• Molecular Weight: 591.13 g/mol
• Exact Mass: 590.18
• IUPAC Name: 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)C(C(=O)NCc1ccccn1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H31ClN4O4S/c1-41(39,40)35(21-24-10-4-2-5-11-24)23-29(37)36(22-25-15-17-27(32)18-16-25)30(26-12-6-3-7-13-26)31(38)34-20-28-14-8-9-19-33-28/h2-19,30H,20-23H2,1H3,(H,34,38)
• InChIKey: ULGXOWKIUUTTDH-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.13
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide (CID 133237311) is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)C(C(=O)NCc1ccccn1)c1ccccc1)Cc1ccccc1.

What is the InChIKey of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is ULGXOWKIUUTTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4S/c1-41(39,40)35(21-24-10-4-2-5-11-24)23-29(37)36(22-25-15-17-27(32)18-16-25)30(26-12-6-3-7-13-26)31(38)34-20-28-14-8-9-19-33-28/h2-19,30H,20-23H2,1H3,(H,34,38).

What are the key properties of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide?

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 591.13 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 133237311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).