(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid

C17H26F3N3O6S — CID 155833838

About (4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid

(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155833838) has the molecular formula C17H26F3N3O6S and a molecular weight of 457.47 g/mol. Its IUPAC name is (4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155833838
• Molecular Formula: C17H26F3N3O6S
• Molecular Weight: 457.47 g/mol
• Exact Mass: 457.15
• IUPAC Name: (4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CO[C@@H]1CCN(S(=O)(=O)N(C)C)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H25N3O4S.C2HF3O2/c1-16(2)23(19,20)18-7-6-15(21-3)13-10-17(11-14(13)18)9-12-5-4-8-22-12;3-2(4,5)1(6)7/h4-5,8,13-15H,6-7,9-11H2,1-3H3;(H,6,7)/t13-,14+,15+;/m0./s1
• InChIKey: LIXFTCJDUUIZDA-ONAKXNSWSA-N
• XLogP: 1.24
• TPSA: 103.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.47
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid (CID 155833838) is (4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid is CO[C@@H]1CCN(S(=O)(=O)N(C)C)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F.

What is the InChIKey of (4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is LIXFTCJDUUIZDA-ONAKXNSWSA-N. The full InChI is InChI=1S/C15H25N3O4S.C2HF3O2/c1-16(2)23(19,20)18-7-6-15(21-3)13-10-17(11-14(13)18)9-12-5-4-8-22-12;3-2(4,5)1(6)7/h4-5,8,13-15H,6-7,9-11H2,1-3H3;(H,6,7)/t13-,14+,15+;/m0./s1.

What are the key properties of (4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid?

(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 457.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).