2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C30H34Cl2N4O6S — CID 133174478

About 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133174478) has the molecular formula C30H34Cl2N4O6S and a molecular weight of 649.60 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133174478
• Molecular Formula: C30H34Cl2N4O6S
• Molecular Weight: 649.60 g/mol
• Exact Mass: 648.16
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O
• InChI: InChI=1S/C30H34Cl2N4O6S/c1-20(2)17-33-30(38)28(15-22-9-6-5-7-10-22)34(18-24-25(31)11-8-12-26(24)32)29(37)19-35(43(4,41)42)27-16-23(36(39)40)14-13-21(27)3/h5-14,16,20,28H,15,17-19H2,1-4H3,(H,33,38)
• InChIKey: BJKSZALBAYJCOH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133174478) is 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NCC(C)C)S(C)(=O)=O.

What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is BJKSZALBAYJCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O6S/c1-20(2)17-33-30(38)28(15-22-9-6-5-7-10-22)34(18-24-25(31)11-8-12-26(24)32)29(37)19-35(43(4,41)42)27-16-23(36(39)40)14-13-21(27)3/h5-14,16,20,28H,15,17-19H2,1-4H3,(H,33,38).

What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 649.60 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133174478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).