2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C26H27BrN4O6S — CID 132636164

About 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132636164) has the molecular formula C26H27BrN4O6S and a molecular weight of 603.50 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 132636164
• Molecular Formula: C26H27BrN4O6S
• Molecular Weight: 603.50 g/mol
• Exact Mass: 602.08
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
• InChI: InChI=1S/C26H27BrN4O6S/c1-28-26(33)24(15-19-7-4-3-5-8-19)29(17-20-11-13-21(27)14-12-20)25(32)18-30(38(2,36)37)22-9-6-10-23(16-22)31(34)35/h3-14,16,24H,15,17-18H2,1-2H3,(H,28,33)
• InChIKey: UVCXNFDLFQGJMY-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.50
LogP ≤ 5	3.51
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-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132636164) is 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is UVCXNFDLFQGJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O6S/c1-28-26(33)24(15-19-7-4-3-5-8-19)29(17-20-11-13-21(27)14-12-20)25(32)18-30(38(2,36)37)22-9-6-10-23(16-22)31(34)35/h3-14,16,24H,15,17-18H2,1-2H3,(H,28,33).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 603.50 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132636164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).