benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium

C38H37F3N8O6S — CID 160654133

About benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium

benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium (PubChem CID 160654133) has the molecular formula C38H37F3N8O6S and a molecular weight of 790.83 g/mol. Its IUPAC name is benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium
• PubChem CID: 160654133
• Molecular Formula: C38H37F3N8O6S
• Molecular Weight: 790.83 g/mol
• Exact Mass: 790.25
• IUPAC Name: benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium
• SMILES: O=S(=O)([O-])c1ccccc1.[C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC(C)(C)c2ncc(C[N+](C)(C)C)o2)cc1
• InChI: InChI=1S/C32H31F3N8O3.C6H6O3S/c1-20-27(26-15-16-38-42(26)23-13-11-22(36-4)12-14-23)41(30(45)40(20)24-10-8-9-21(17-24)32(33,34)35)29(44)39-31(2,3)28-37-18-25(46-28)19-43(5,6)7;7-10(8,9)6-4-2-1-3-5-6/h8-18H,19H2,1-3,5-7H3;1-5H,(H,7,8,9)
• InChIKey: RKUXROQQTAYWHM-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 161.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.83
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium?

The IUPAC name of benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium (CID 160654133) is benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium.

What is the SMILES notation for benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium?

The canonical SMILES for benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium is O=S(=O)([O-])c1ccccc1.[C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC(C)(C)c2ncc(C[N+](C)(C)C)o2)cc1.

What is the InChIKey of benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium?

The InChIKey is RKUXROQQTAYWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O3.C6H6O3S/c1-20-27(26-15-16-38-42(26)23-13-11-22(36-4)12-14-23)41(30(45)40(20)24-10-8-9-21(17-24)32(33,34)35)29(44)39-31(2,3)28-37-18-25(46-28)19-43(5,6)7;7-10(8,9)6-4-2-1-3-5-6/h8-18H,19H2,1-3,5-7H3;1-5H,(H,7,8,9).

What are the key properties of benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium?

benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium has a molecular weight of 790.83 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonate;[2-[2-[[5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]propan-2-yl]-1,3-oxazol-5-yl]methyl-trimethylazanium is sourced from PubChem (CID 160654133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).