2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide

C28H33Cl2N3O4S — CID 132745215

About 2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide

2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132745215) has the molecular formula C28H33Cl2N3O4S and a molecular weight of 578.56 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide
• PubChem CID: 132745215
• Molecular Formula: C28H33Cl2N3O4S
• Molecular Weight: 578.56 g/mol
• Exact Mass: 577.16
• IUPAC Name: 2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide
• SMILES: CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H33Cl2N3O4S/c1-5-26(28(35)31-16-19(2)3)33(17-22-10-12-23(29)15-25(22)30)27(34)18-32(4)38(36,37)24-13-11-20-8-6-7-9-21(20)14-24/h6-15,19,26H,5,16-18H2,1-4H3,(H,31,35)
• InChIKey: BZUJZBKWHFRPTK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide?

The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132745215) is 2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide?

The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide?

The InChIKey is BZUJZBKWHFRPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N3O4S/c1-5-26(28(35)31-16-19(2)3)33(17-22-10-12-23(29)15-25(22)30)27(34)18-32(4)38(36,37)24-13-11-20-8-6-7-9-21(20)14-24/h6-15,19,26H,5,16-18H2,1-4H3,(H,31,35).

What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide?

2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 578.56 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132745215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).