2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C24H31Cl2N3O5S — CID 132687198

About 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132687198) has the molecular formula C24H31Cl2N3O5S and a molecular weight of 544.50 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 132687198
• Molecular Formula: C24H31Cl2N3O5S
• Molecular Weight: 544.50 g/mol
• Exact Mass: 543.14
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C24H31Cl2N3O5S/c1-6-34-20-10-8-19(9-11-20)29(35(5,32)33)15-23(30)28(17(4)24(31)27-16(2)3)14-18-7-12-21(25)22(26)13-18/h7-13,16-17H,6,14-15H2,1-5H3,(H,27,31)
• InChIKey: DNVTXXDMLOJNOV-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 132687198) is 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is DNVTXXDMLOJNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O5S/c1-6-34-20-10-8-19(9-11-20)29(35(5,32)33)15-23(30)28(17(4)24(31)27-16(2)3)14-18-7-12-21(25)22(26)13-18/h7-13,16-17H,6,14-15H2,1-5H3,(H,27,31).

What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 544.50 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132687198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).