[3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate

C41H43Cl3N4O6S — CID 3486785

About [3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate

[3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 3486785) has the molecular formula C41H43Cl3N4O6S and a molecular weight of 826.24 g/mol. Its IUPAC name is [3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate
• PubChem CID: 3486785
• Molecular Formula: C41H43Cl3N4O6S
• Molecular Weight: 826.24 g/mol
• Exact Mass: 824.20
• IUPAC Name: [3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2cc(NC(=O)c3cccc(NC(=O)COc4ccc(CC(C)(C)C)cc4CC(C)(C)C)c3)nn2-c2c(Cl)cc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C41H43Cl3N4O6S/c1-25-11-14-31(15-12-25)55(51,52)54-37-21-35(47-48(37)38-32(43)19-29(42)20-33(38)44)46-39(50)27-9-8-10-30(18-27)45-36(49)24-53-34-16-13-26(22-40(2,3)4)17-28(34)23-41(5,6)7/h8-21H,22-24H2,1-7H3,(H,45,49)(H,46,47,50)
• InChIKey: BVGSBHPQQQEKRA-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.24
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate?

The IUPAC name of [3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate (CID 3486785) is [3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(NC(=O)c3cccc(NC(=O)COc4ccc(CC(C)(C)C)cc4CC(C)(C)C)c3)nn2-c2c(Cl)cc(Cl)cc2Cl)cc1.

What is the InChIKey of [3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate?

The InChIKey is BVGSBHPQQQEKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43Cl3N4O6S/c1-25-11-14-31(15-12-25)55(51,52)54-37-21-35(47-48(37)38-32(43)19-29(42)20-33(38)44)46-39(50)27-9-8-10-30(18-27)45-36(49)24-53-34-16-13-26(22-40(2,3)4)17-28(34)23-41(5,6)7/h8-21H,22-24H2,1-7H3,(H,45,49)(H,46,47,50).

What are the key properties of [3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate?

[3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 826.24 g/mol, XLogP of 10.36, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3486785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).