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

C31H34Cl2N4O6S — CID 133212447

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

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133212447) has the molecular formula C31H34Cl2N4O6S and a molecular weight of 661.61 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133212447
• Molecular Formula: C31H34Cl2N4O6S
• Molecular Weight: 661.61 g/mol
• Exact Mass: 660.16
• IUPAC Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H34Cl2N4O6S/c1-44(42,43)36(24-14-8-15-25(19-24)37(40)41)21-30(38)35(20-26-27(32)16-9-17-28(26)33)29(18-22-10-4-2-5-11-22)31(39)34-23-12-6-3-7-13-23/h2,4-5,8-11,14-17,19,23,29H,3,6-7,12-13,18,20-21H2,1H3,(H,34,39)
• InChIKey: OMVDKJXAXAVVIE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.61
LogP ≤ 5	5.76
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 N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide (CID 133212447) is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is OMVDKJXAXAVVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O6S/c1-44(42,43)36(24-14-8-15-25(19-24)37(40)41)21-30(38)35(20-26-27(32)16-9-17-28(26)33)29(18-22-10-4-2-5-11-22)31(39)34-23-12-6-3-7-13-23/h2,4-5,8-11,14-17,19,23,29H,3,6-7,12-13,18,20-21H2,1H3,(H,34,39).

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

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 661.61 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133212447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).