2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide

C25H32BrN3O6S — CID 133226322

About 2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide

2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133226322) has the molecular formula C25H32BrN3O6S and a molecular weight of 582.52 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide
• PubChem CID: 133226322
• Molecular Formula: C25H32BrN3O6S
• Molecular Weight: 582.52 g/mol
• Exact Mass: 581.12
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide
• SMILES: CCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C25H32BrN3O6S/c1-5-17(2)27-25(31)18(3)28(15-19-7-6-8-20(26)13-19)24(30)16-29(36(4,32)33)21-9-10-22-23(14-21)35-12-11-34-22/h6-10,13-14,17-18H,5,11-12,15-16H2,1-4H3,(H,27,31)
• InChIKey: LVRIQHVJCBLWSE-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide (CID 133226322) is 2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide?

The InChIKey is LVRIQHVJCBLWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O6S/c1-5-17(2)27-25(31)18(3)28(15-19-7-6-8-20(26)13-19)24(30)16-29(36(4,32)33)21-9-10-22-23(14-21)35-12-11-34-22/h6-10,13-14,17-18H,5,11-12,15-16H2,1-4H3,(H,27,31).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide?

2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 582.52 g/mol, XLogP of 3.32, 10 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-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133226322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).