2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C25H32BrN3O4S — CID 133196280

About 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 133196280) has the molecular formula C25H32BrN3O4S and a molecular weight of 550.52 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
• PubChem CID: 133196280
• Molecular Formula: C25H32BrN3O4S
• Molecular Weight: 550.52 g/mol
• Exact Mass: 549.13
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
• SMILES: Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCC2)S(C)(=O)=O)c1
• InChI: InChI=1S/C25H32BrN3O4S/c1-18-7-6-10-23(15-18)29(34(3,32)33)17-24(30)28(16-20-11-13-21(26)14-12-20)19(2)25(31)27-22-8-4-5-9-22/h6-7,10-15,19,22H,4-5,8-9,16-17H2,1-3H3,(H,27,31)
• InChIKey: AAZSKWRLUQIOQW-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 133196280) is 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCC2)S(C)(=O)=O)c1.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?

The InChIKey is AAZSKWRLUQIOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O4S/c1-18-7-6-10-23(15-18)29(34(3,32)33)17-24(30)28(16-20-11-13-21(26)14-12-20)19(2)25(31)27-22-8-4-5-9-22/h6-7,10-15,19,22H,4-5,8-9,16-17H2,1-3H3,(H,27,31).

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

2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 550.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133196280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).