N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide

C26H35Cl2N3O4S — CID 132740152

About N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide

N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132740152) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
• PubChem CID: 132740152
• Molecular Formula: C26H35Cl2N3O4S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
• SMILES: CCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(CC)C(=O)NC(C)CC)S(C)(=O)=O
• InChI: InChI=1S/C26H35Cl2N3O4S/c1-6-18(4)29-26(33)23(8-3)30(16-20-21(27)13-11-14-22(20)28)25(32)17-31(36(5,34)35)24-15-10-9-12-19(24)7-2/h9-15,18,23H,6-8,16-17H2,1-5H3,(H,29,33)
• InChIKey: HEPKYXBIQCEFHJ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?

The IUPAC name of N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132740152) is N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide.

What is the SMILES notation for N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?

The canonical SMILES for N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide is CCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(CC)C(=O)NC(C)CC)S(C)(=O)=O.

What is the InChIKey of N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?

The InChIKey is HEPKYXBIQCEFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O4S/c1-6-18(4)29-26(33)23(8-3)30(16-20-21(27)13-11-14-22(20)28)25(32)17-31(36(5,34)35)24-15-10-9-12-19(24)7-2/h9-15,18,23H,6-8,16-17H2,1-5H3,(H,29,33).

What are the key properties of N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide?

N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 556.56 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132740152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).