2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide

C24H30Cl2N2O2S — CID 132725429

About 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide

2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132725429) has the molecular formula C24H30Cl2N2O2S and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132725429
• Molecular Formula: C24H30Cl2N2O2S
• Molecular Weight: 481.49 g/mol
• Exact Mass: 480.14
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1
• InChI: InChI=1S/C24H30Cl2N2O2S/c1-5-22(24(30)27-16(2)3)28(13-19-10-11-20(25)21(26)12-19)23(29)15-31-14-18-8-6-17(4)7-9-18/h6-12,16,22H,5,13-15H2,1-4H3,(H,27,30)
• InChIKey: AXCCPRZKYYPEDZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide (CID 132725429) is 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(C)cc1.

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

The InChIKey is AXCCPRZKYYPEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2S/c1-5-22(24(30)27-16(2)3)28(13-19-10-11-20(25)21(26)12-19)23(29)15-31-14-18-8-6-17(4)7-9-18/h6-12,16,22H,5,13-15H2,1-4H3,(H,27,30).

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

2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 481.49 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132725429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).