3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide

C23H19F4N3O5S — CID 126720527

About 3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide

3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide (PubChem CID 126720527) has the molecular formula C23H19F4N3O5S and a molecular weight of 525.48 g/mol. Its IUPAC name is 3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
• PubChem CID: 126720527
• Molecular Formula: C23H19F4N3O5S
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.10
• IUPAC Name: 3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C(=O)/C=C/c4ccc(OC(F)(F)F)cc4)C3)C2)c(F)c1
• InChI: InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+
• InChIKey: MPJUJKDYBYAOAV-FPYGCLRLSA-N
• XLogP: 2.68
• TPSA: 110.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?

The IUPAC name of 3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide (CID 126720527) is 3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide.

What is the SMILES notation for 3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?

The canonical SMILES for 3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)N2CC3=C(CN(C(=O)/C=C/c4ccc(OC(F)(F)F)cc4)C3)C2)c(F)c1.

What is the InChIKey of 3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?

The InChIKey is MPJUJKDYBYAOAV-FPYGCLRLSA-N. The full InChI is InChI=1S/C23H19F4N3O5S/c24-20-9-18(36(28,33)34)6-7-19(20)22(32)30-12-15-10-29(11-16(15)13-30)21(31)8-3-14-1-4-17(5-2-14)35-23(25,26)27/h1-9H,10-13H2,(H2,28,33,34)/b8-3+.

What are the key properties of 3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide?

3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide has a molecular weight of 525.48 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide is sourced from PubChem (CID 126720527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).