(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C24H31Cl2N3O5S — CID 125047146

About (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125047146) has the molecular formula C24H31Cl2N3O5S and a molecular weight of 544.50 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 125047146
• Molecular Formula: C24H31Cl2N3O5S
• Molecular Weight: 544.50 g/mol
• Exact Mass: 543.14
• IUPAC Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C24H31Cl2N3O5S/c1-6-34-22-13-8-7-12-21(22)29(35(5,32)33)15-23(30)28(17(4)24(31)27-16(2)3)14-18-19(25)10-9-11-20(18)26/h7-13,16-17H,6,14-15H2,1-5H3,(H,27,31)/t17-/m1/s1
• InChIKey: HHYDNNAGDKKHHC-QGZVFWFLSA-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 (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 125047146) is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is HHYDNNAGDKKHHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31Cl2N3O5S/c1-6-34-22-13-8-7-12-21(22)29(35(5,32)33)15-23(30)28(17(4)24(31)27-16(2)3)14-18-19(25)10-9-11-20(18)26/h7-13,16-17H,6,14-15H2,1-5H3,(H,27,31)/t17-/m1/s1.

What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-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 (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125047146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).