2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C31H38BrN3O6S — CID 133228546

About 2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133228546) has the molecular formula C31H38BrN3O6S and a molecular weight of 660.63 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133228546
• Molecular Formula: C31H38BrN3O6S
• Molecular Weight: 660.63 g/mol
• Exact Mass: 659.17
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
• InChI: InChI=1S/C31H38BrN3O6S/c1-6-22(2)33-31(37)28(18-23-11-8-7-9-12-23)34(20-24-13-10-14-25(32)17-24)30(36)21-35(42(5,38)39)27-16-15-26(40-3)19-29(27)41-4/h7-17,19,22,28H,6,18,20-21H2,1-5H3,(H,33,37)
• InChIKey: MMDYOMXCZJIBHH-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133228546) is 2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The InChIKey is MMDYOMXCZJIBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O6S/c1-6-22(2)33-31(37)28(18-23-11-8-7-9-12-23)34(20-24-13-10-14-25(32)17-24)30(36)21-35(42(5,38)39)27-16-15-26(40-3)19-29(27)41-4/h7-17,19,22,28H,6,18,20-21H2,1-5H3,(H,33,37).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 660.63 g/mol, XLogP of 4.79, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133228546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).