2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

C29H36N2O4S — CID 30401552

About 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide

2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 30401552) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
• PubChem CID: 30401552
• Molecular Formula: C29H36N2O4S
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.24
• IUPAC Name: 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2)cc1C
• InChI: InChI=1S/C29H36N2O4S/c1-7-35-28-14-13-26(16-23(28)5)36(33,34)31(18-25-11-9-8-10-12-25)19-29(32)30-24(6)27-17-21(3)20(2)15-22(27)4/h8-17,24H,7,18-19H2,1-6H3,(H,30,32)/t24-/m1/s1
• InChIKey: NOPQOWWZGBPQQA-XMMPIXPASA-N
• XLogP: 5.39
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

The IUPAC name of 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 30401552) is 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)Cc2ccccc2)cc1C.

What is the InChIKey of 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

The InChIKey is NOPQOWWZGBPQQA-XMMPIXPASA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-7-35-28-14-13-26(16-23(28)5)36(33,34)31(18-25-11-9-8-10-12-25)19-29(32)30-24(6)27-17-21(3)20(2)15-22(27)4/h8-17,24H,7,18-19H2,1-6H3,(H,30,32)/t24-/m1/s1.

What are the key properties of 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide?

2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 508.68 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 30401552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).