2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide

C27H31Cl2N3O4S — CID 132741831

About 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132741831) has the molecular formula C27H31Cl2N3O4S and a molecular weight of 564.54 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 132741831
• Molecular Formula: C27H31Cl2N3O4S
• Molecular Weight: 564.54 g/mol
• Exact Mass: 563.14
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C27H31Cl2N3O4S/c1-18(2)15-30-27(34)19(3)32(16-20-9-12-24(28)25(29)13-20)26(33)17-31(4)37(35,36)23-11-10-21-7-5-6-8-22(21)14-23/h5-14,18-19H,15-17H2,1-4H3,(H,30,34)
• InChIKey: NEBGNGKRRJIOBC-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 132741831) is 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is NEBGNGKRRJIOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O4S/c1-18(2)15-30-27(34)19(3)32(16-20-9-12-24(28)25(29)13-20)26(33)17-31(4)37(35,36)23-11-10-21-7-5-6-8-22(21)14-23/h5-14,18-19H,15-17H2,1-4H3,(H,30,34).

What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide?

2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 564.54 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132741831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).