4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide

C25H23F3N4O5S — CID 123186570

IUPAC4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2CC3CN(C(=O)c4cc5ccccc5c(OCC(F)(F)F)n4)CC3C2)cc1
InChIInChI=1S/C25H23F3N4O5S/c26-25(27,28)14-37-22-20-4-2-1-3-16(20)9-21(30-22)24(34)32-12-17-10-31(11-18(17)13-32)23(33)15-5-7-19(8-6-15)38(29,35)36/h1-9,17-18H,10-14H2,(H2,29,35,36)
InChIKeyCQPJGPUBFZPSJE-UHFFFAOYSA-N
MW548.54 g/mol
LogP2.67
Rot. Bonds5

About 4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide

4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide (PubChem CID 123186570) has the molecular formula C25H23F3N4O5S and a molecular weight of 548.54 g/mol. Its IUPAC name is 4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
PubChem CID123186570
Molecular FormulaC25H23F3N4O5S
Molecular Weight548.54 g/mol
Exact Mass548.13
IUPAC Name4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2CC3CN(C(=O)c4cc5ccccc5c(OCC(F)(F)F)n4)CC3C2)cc1
InChIInChI=1S/C25H23F3N4O5S/c26-25(27,28)14-37-22-20-4-2-1-3-16(20)9-21(30-22)24(34)32-12-17-10-31(11-18(17)13-32)23(33)15-5-7-19(8-6-15)38(29,35)36/h1-9,17-18H,10-14H2,(H2,29,35,36)
InChIKeyCQPJGPUBFZPSJE-UHFFFAOYSA-N
XLogP2.67
TPSA122.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide (CID 123186570) is 4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)N2CC3CN(C(=O)c4cc5ccccc5c(OCC(F)(F)F)n4)CC3C2)cc1.
What is the InChIKey of 4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide?
The InChIKey is CQPJGPUBFZPSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O5S/c26-25(27,28)14-37-22-20-4-2-1-3-16(20)9-21(30-22)24(34)32-12-17-10-31(11-18(17)13-32)23(33)15-5-7-19(8-6-15)38(29,35)36/h1-9,17-18H,10-14H2,(H2,29,35,36).
What are the key properties of 4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide?
4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide has a molecular weight of 548.54 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide is sourced from PubChem (CID 123186570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).