N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide

C27H31N3O5S — CID 133238630

About N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide

N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide (PubChem CID 133238630) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide
• PubChem CID: 133238630
• Molecular Formula: C27H31N3O5S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.20
• IUPAC Name: N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide
• SMILES: COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)C(C(=O)NCc2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H31N3O5S/c1-29(36(3,33)34)20-25(31)30(19-22-14-16-24(35-2)17-15-22)26(23-12-8-5-9-13-23)27(32)28-18-21-10-6-4-7-11-21/h4-17,26H,18-20H2,1-3H3,(H,28,32)
• InChIKey: XJFJLEXWNGOIDZ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide?

The IUPAC name of N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide (CID 133238630) is N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide.

What is the SMILES notation for N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide?

The canonical SMILES for N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide is COc1ccc(CN(C(=O)CN(C)S(C)(=O)=O)C(C(=O)NCc2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide?

The InChIKey is XJFJLEXWNGOIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-29(36(3,33)34)20-25(31)30(19-22-14-16-24(35-2)17-15-22)26(23-12-8-5-9-13-23)27(32)28-18-21-10-6-4-7-11-21/h4-17,26H,18-20H2,1-3H3,(H,28,32).

What are the key properties of N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide?

N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide has a molecular weight of 509.63 g/mol, XLogP of 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(4-methoxyphenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-2-phenylacetamide is sourced from PubChem (CID 133238630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).