2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H36BrN3O5S — CID 133257336

About 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257336) has the molecular formula C34H36BrN3O5S and a molecular weight of 678.65 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133257336
• Molecular Formula: C34H36BrN3O5S
• Molecular Weight: 678.65 g/mol
• Exact Mass: 677.16
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H36BrN3O5S/c1-25(2)36-34(40)31(22-26-13-6-4-7-14-26)37(23-27-15-12-16-28(35)21-27)33(39)24-38(30-19-10-11-20-32(30)43-3)44(41,42)29-17-8-5-9-18-29/h4-21,25,31H,22-24H2,1-3H3,(H,36,40)
• InChIKey: ZYQBMPGULZCILP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.65
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257336) is 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)C(Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is ZYQBMPGULZCILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrN3O5S/c1-25(2)36-34(40)31(22-26-13-6-4-7-14-26)37(23-27-15-12-16-28(35)21-27)33(39)24-38(30-19-10-11-20-32(30)43-3)44(41,42)29-17-8-5-9-18-29/h4-21,25,31H,22-24H2,1-3H3,(H,36,40).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 678.65 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).