2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C₂₅H₃₃Cl₂N₃O₄S — CID 132736520

About 2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132736520) has the molecular formula C₂₅H₃₃Cl₂N₃O₄S and a molecular weight of 542.53 g/mol. Its IUPAC name is 2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: 2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 132736520
• Molecular Formula: C₂₅H₃₃Cl₂N₃O₄S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 541.16
• IUPAC Name: 2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C25H33Cl2N3O4S/c1-6-23(25(32)28-14-17(2)3)29(15-19-9-7-8-18(4)10-19)24(31)16-30(35(5,33)34)22-12-20(26)11-21(27)13-22/h7-13,17,23H,6,14-16H2,1-5H3,(H,28,32)
• InChIKey: WWIRLUSZTRXYBB-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of 2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132736520) is 2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for 2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for 2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O.

What is the InChIKey of 2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

The InChIKey is WWIRLUSZTRXYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-6-23(25(32)28-14-17(2)3)29(15-19-9-7-8-18(4)10-19)24(31)16-30(35(5,33)34)22-12-20(26)11-21(27)13-22/h7-13,17,23H,6,14-16H2,1-5H3,(H,28,32).

What are the key properties of 2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?

2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 542.53 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132736520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 132736520 — identifiers, structure, computed properties (public domain)

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