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

C25H27ClN4O4S — CID 133237544

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

2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 133237544) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 133237544
• Molecular Formula: C25H27ClN4O4S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CN(CC(=O)N(Cc1ccc(Cl)cc1)C(C(=O)NCc1ccccn1)c1ccccc1)S(C)(=O)=O
• InChI: InChI=1S/C25H27ClN4O4S/c1-29(35(2,33)34)18-23(31)30(17-19-11-13-21(26)14-12-19)24(20-8-4-3-5-9-20)25(32)28-16-22-10-6-7-15-27-22/h3-15,24H,16-18H2,1-2H3,(H,28,32)
• InChIKey: XFLJXXCLQFAHLG-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide (CID 133237544) is 2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide.

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

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

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

The InChIKey is XFLJXXCLQFAHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-29(35(2,33)34)18-23(31)30(17-19-11-13-21(26)14-12-19)24(20-8-4-3-5-9-20)25(32)28-16-22-10-6-7-15-27-22/h3-15,24H,16-18H2,1-2H3,(H,28,32).

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

2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 515.04 g/mol, XLogP of 3.01, 10 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-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 133237544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).