N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

C33H41Cl2N3O4S — CID 133204465

About N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 133204465) has the molecular formula C33H41Cl2N3O4S and a molecular weight of 646.68 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 133204465
• Molecular Formula: C33H41Cl2N3O4S
• Molecular Weight: 646.68 g/mol
• Exact Mass: 645.22
• IUPAC Name: N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
• InChI: InChI=1S/C33H41Cl2N3O4S/c1-5-6-20-36-33(40)31(22-26-14-8-7-9-15-26)37(23-27-28(34)16-11-17-29(27)35)32(39)19-12-21-38(43(4,41)42)30-18-10-13-24(2)25(30)3/h7-11,13-18,31H,5-6,12,19-23H2,1-4H3,(H,36,40)
• InChIKey: WXILGFNPJJZUIY-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.68
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (CID 133204465) is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O.

What is the InChIKey of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?

The InChIKey is WXILGFNPJJZUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N3O4S/c1-5-6-20-36-33(40)31(22-26-14-8-7-9-15-26)37(23-27-28(34)16-11-17-29(27)35)32(39)19-12-21-38(43(4,41)42)30-18-10-13-24(2)25(30)3/h7-11,13-18,31H,5-6,12,19-23H2,1-4H3,(H,36,40).

What are the key properties of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 646.68 g/mol, XLogP of 6.71, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133204465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).