2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide

C22H27ClN4O6S — CID 132681686

About 2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide

2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide (PubChem CID 132681686) has the molecular formula C22H27ClN4O6S and a molecular weight of 511.00 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide
• PubChem CID: 132681686
• Molecular Formula: C22H27ClN4O6S
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.13
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide
• SMILES: CCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C22H27ClN4O6S/c1-5-24-22(29)16(3)25(13-17-8-6-7-9-19(17)23)21(28)14-26(34(4,32)33)20-12-18(27(30)31)11-10-15(20)2/h6-12,16H,5,13-14H2,1-4H3,(H,24,29)
• InChIKey: KLHDOTCXLJYJEO-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	2.88
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-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide (CID 132681686) is 2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide?

The InChIKey is KLHDOTCXLJYJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O6S/c1-5-24-22(29)16(3)25(13-17-8-6-7-9-19(17)23)21(28)14-26(34(4,32)33)20-12-18(27(30)31)11-10-15(20)2/h6-12,16H,5,13-14H2,1-4H3,(H,24,29).

What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide?

2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide has a molecular weight of 511.00 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132681686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).