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

C25H33Cl2N3O6S — CID 132744508

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

2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132744508) has the molecular formula C25H33Cl2N3O6S and a molecular weight of 574.53 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132744508
• Molecular Formula: C25H33Cl2N3O6S
• Molecular Weight: 574.53 g/mol
• Exact Mass: 573.15
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
• InChI: InChI=1S/C25H33Cl2N3O6S/c1-7-21(25(32)28-16(2)3)29(14-17-8-10-19(26)20(27)12-17)24(31)15-30(37(6,33)34)22-11-9-18(35-4)13-23(22)36-5/h8-13,16,21H,7,14-15H2,1-6H3,(H,28,32)
• InChIKey: GRFIJPLLGNOACF-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 132744508) is 2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O.

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

The InChIKey is GRFIJPLLGNOACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O6S/c1-7-21(25(32)28-16(2)3)29(14-17-8-10-19(26)20(27)12-17)24(31)15-30(37(6,33)34)22-11-9-18(35-4)13-23(22)36-5/h8-13,16,21H,7,14-15H2,1-6H3,(H,28,32).

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

2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 574.53 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132744508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).