2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide

C25H31BrN4O7S — CID 133198989

About 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide

2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 133198989) has the molecular formula C25H31BrN4O7S and a molecular weight of 611.52 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
• PubChem CID: 133198989
• Molecular Formula: C25H31BrN4O7S
• Molecular Weight: 611.52 g/mol
• Exact Mass: 610.11
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)C(C)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C25H31BrN4O7S/c1-17(25(32)27-20-9-4-5-10-20)28(15-18-7-6-8-19(26)13-18)24(31)16-29(38(3,35)36)22-14-21(30(33)34)11-12-23(22)37-2/h6-8,11-14,17,20H,4-5,9-10,15-16H2,1-3H3,(H,27,32)
• InChIKey: DVRXWDDMABERFN-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.52
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 133198989) is 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)C(C)C(=O)NC1CCCC1)S(C)(=O)=O.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?

The InChIKey is DVRXWDDMABERFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O7S/c1-17(25(32)27-20-9-4-5-10-20)28(15-18-7-6-8-19(26)13-18)24(31)16-29(38(3,35)36)22-14-21(30(33)34)11-12-23(22)37-2/h6-8,11-14,17,20H,4-5,9-10,15-16H2,1-3H3,(H,27,32).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide?

2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 611.52 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133198989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).