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

C30H34BrN3O6S — CID 133226321

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133226321) has the molecular formula C30H34BrN3O6S and a molecular weight of 644.59 g/mol. Its IUPAC name is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
• PubChem CID: 133226321
• Molecular Formula: C30H34BrN3O6S
• Molecular Weight: 644.59 g/mol
• Exact Mass: 643.14
• IUPAC Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
• SMILES: CCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H34BrN3O6S/c1-4-21(2)32-30(36)22(3)33(19-23-9-8-10-24(31)17-23)29(35)20-34(41(37,38)26-11-6-5-7-12-26)25-13-14-27-28(18-25)40-16-15-39-27/h5-14,17-18,21-22H,4,15-16,19-20H2,1-3H3,(H,32,36)
• InChIKey: KKFXXFJUVSJMKE-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 133226321) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide.

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

The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1.

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

The InChIKey is KKFXXFJUVSJMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O6S/c1-4-21(2)32-30(36)22(3)33(19-23-9-8-10-24(31)17-23)29(35)20-34(41(37,38)26-11-6-5-7-12-26)25-13-14-27-28(18-25)40-16-15-39-27/h5-14,17-18,21-22H,4,15-16,19-20H2,1-3H3,(H,32,36).

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 644.59 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133226321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).