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

C36H38BrN3O6S — CID 133228630

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

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133228630) has the molecular formula C36H38BrN3O6S and a molecular weight of 720.69 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-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133228630
• Molecular Formula: C36H38BrN3O6S
• Molecular Weight: 720.69 g/mol
• Exact Mass: 719.17
• IUPAC Name: 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H38BrN3O6S/c1-3-26(2)38-36(42)32(22-27-11-6-4-7-12-27)39(24-28-13-10-14-29(37)21-28)35(41)25-40(47(43,44)31-15-8-5-9-16-31)30-17-18-33-34(23-30)46-20-19-45-33/h4-18,21,23,26,32H,3,19-20,22,24-25H2,1-2H3,(H,38,42)
• InChIKey: HQJSOQKLSVSRLS-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.69
LogP ≤ 5	5.97
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-yl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133228630) is 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

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-yl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)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-yl-3-phenylpropanamide?

The InChIKey is HQJSOQKLSVSRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38BrN3O6S/c1-3-26(2)38-36(42)32(22-27-11-6-4-7-12-27)39(24-28-13-10-14-29(37)21-28)35(41)25-40(47(43,44)31-15-8-5-9-16-31)30-17-18-33-34(23-30)46-20-19-45-33/h4-18,21,23,26,32H,3,19-20,22,24-25H2,1-2H3,(H,38,42).

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-yl-3-phenylpropanamide?

2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 720.69 g/mol, XLogP of 5.97, 13 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-yl-3-phenylpropanamide is sourced from PubChem (CID 133228630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).