4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide

C27H39N3O4S — CID 132680137

About 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide (PubChem CID 132680137) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

• Compound Name: 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
• PubChem CID: 132680137
• Molecular Formula: C27H39N3O4S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.27
• IUPAC Name: 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
• SMILES: Cc1ccc(N(CCCC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1C
• InChI: InChI=1S/C27H39N3O4S/c1-20(2)28-27(32)23(5)29(18-16-24-11-8-7-9-12-24)26(31)13-10-17-30(35(6,33)34)25-15-14-21(3)22(4)19-25/h7-9,11-12,14-15,19-20,23H,10,13,16-18H2,1-6H3,(H,28,32)
• InChIKey: YDBSLKMEGJPVAC-UHFFFAOYSA-N
• XLogP: 3.83
• 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	501.69
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?

The IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide (CID 132680137) is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide.

What is the SMILES notation for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?

The canonical SMILES for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide is Cc1ccc(N(CCCC(=O)N(CCc2ccccc2)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1C.

What is the InChIKey of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?

The InChIKey is YDBSLKMEGJPVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-20(2)28-27(32)23(5)29(18-16-24-11-8-7-9-12-24)26(31)13-10-17-30(35(6,33)34)25-15-14-21(3)22(4)19-25/h7-9,11-12,14-15,19-20,23H,10,13,16-18H2,1-6H3,(H,28,32).

What are the key properties of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide?

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 501.69 g/mol, XLogP of 3.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 132680137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).