methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate

C32H23F4N3O6S2 — CID 83274390

About methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate

methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate (PubChem CID 83274390) has the molecular formula C32H23F4N3O6S2 and a molecular weight of 685.68 g/mol. Its IUPAC name is methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate
• PubChem CID: 83274390
• Molecular Formula: C32H23F4N3O6S2
• Molecular Weight: 685.68 g/mol
• Exact Mass: 685.10
• IUPAC Name: methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate
• SMILES: COC(=O)c1ccccc1CS(=O)(=O)Nc1ccc(SC2=C(Nc3ccc(F)cc3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1
• InChI: InChI=1S/C32H23F4N3O6S2/c1-45-31(42)26-5-3-2-4-19(26)18-47(43,44)38-23-12-16-25(17-13-23)46-28-27(37-22-10-8-21(33)9-11-22)29(40)39(30(28)41)24-14-6-20(7-15-24)32(34,35)36/h2-17,37-38H,18H2,1H3
• InChIKey: XVUGLWQIDQDYRD-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.68
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate?

The IUPAC name of methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate (CID 83274390) is methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate.

What is the SMILES notation for methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate?

The canonical SMILES for methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)Nc1ccc(SC2=C(Nc3ccc(F)cc3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1.

What is the InChIKey of methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate?

The InChIKey is XVUGLWQIDQDYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F4N3O6S2/c1-45-31(42)26-5-3-2-4-19(26)18-47(43,44)38-23-12-16-25(17-13-23)46-28-27(37-22-10-8-21(33)9-11-22)29(40)39(30(28)41)24-14-6-20(7-15-24)32(34,35)36/h2-17,37-38H,18H2,1H3.

What are the key properties of methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate?

methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate has a molecular weight of 685.68 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 83274390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).