N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C26H37FN4O4S — CID 133226049

About N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 133226049) has the molecular formula C26H37FN4O4S and a molecular weight of 520.67 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
• PubChem CID: 133226049
• Molecular Formula: C26H37FN4O4S
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.25
• IUPAC Name: N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
• SMILES: CCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C26H37FN4O4S/c1-8-20(4)28-26(33)21(5)30(16-22-11-9-10-12-23(22)27)25(32)17-31(36(34,35)29(6)7)24-15-18(2)13-14-19(24)3/h9-15,20-21H,8,16-17H2,1-7H3,(H,28,33)
• InChIKey: CEJHXYFQGAYQFB-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	3.39
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-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?

The IUPAC name of N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 133226049) is N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

What is the SMILES notation for N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?

The canonical SMILES for N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.

What is the InChIKey of N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?

The InChIKey is CEJHXYFQGAYQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O4S/c1-8-20(4)28-26(33)21(5)30(16-22-11-9-10-12-23(22)27)25(32)17-31(36(34,35)29(6)7)24-15-18(2)13-14-19(24)3/h9-15,20-21H,8,16-17H2,1-7H3,(H,28,33).

What are the key properties of N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?

N-butan-2-yl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 520.67 g/mol, XLogP of 3.39, 11 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-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 133226049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).