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

C25H33Cl2N3O4S — CID 132736587

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

2-[(3,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132736587) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132736587
• Molecular Formula: C25H33Cl2N3O4S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 541.16
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
• InChI: InChI=1S/C25H33Cl2N3O4S/c1-5-23(25(32)28-18(2)3)29(17-19-13-14-21(26)22(27)16-19)24(31)12-9-15-30(35(4,33)34)20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18,23H,5,9,12,15,17H2,1-4H3,(H,28,32)
• InChIKey: NDGKKBHERNHMBU-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (CID 132736587) is 2-[(3,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.

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

The InChIKey is NDGKKBHERNHMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-5-23(25(32)28-18(2)3)29(17-19-13-14-21(26)22(27)16-19)24(31)12-9-15-30(35(4,33)34)20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18,23H,5,9,12,15,17H2,1-4H3,(H,28,32).

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

2-[(3,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 542.53 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132736587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).