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

C27H37Cl2N3O5S — CID 132747607

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

2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132747607) has the molecular formula C27H37Cl2N3O5S and a molecular weight of 586.58 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132747607
• Molecular Formula: C27H37Cl2N3O5S
• Molecular Weight: 586.58 g/mol
• Exact Mass: 585.18
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(CC)C(=O)NC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C27H37Cl2N3O5S/c1-6-23(27(34)30-19(3)4)31(18-20-14-15-21(28)22(29)17-20)26(33)13-10-16-32(38(5,35)36)24-11-8-9-12-25(24)37-7-2/h8-9,11-12,14-15,17,19,23H,6-7,10,13,16,18H2,1-5H3,(H,30,34)
• InChIKey: QBMARDAOAPFCEW-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (CID 132747607) is 2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(CC)C(=O)NC(C)C)S(C)(=O)=O.

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

The InChIKey is QBMARDAOAPFCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O5S/c1-6-23(27(34)30-19(3)4)31(18-20-14-15-21(28)22(29)17-20)26(33)13-10-16-32(38(5,35)36)24-11-8-9-12-25(24)37-7-2/h8-9,11-12,14-15,17,19,23H,6-7,10,13,16,18H2,1-5H3,(H,30,34).

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

2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 586.58 g/mol, XLogP of 5.27, 14 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-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132747607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).