N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C21H24F3N3O5S — CID 171693507

About N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171693507) has the molecular formula C21H24F3N3O5S and a molecular weight of 487.50 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171693507
• Molecular Formula: C21H24F3N3O5S
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.14
• IUPAC Name: N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(NC[C@H]1CO[C@@H]2CN(Cc3ccccn3)C[C@H]12)c1ccccc1
• InChI: InChI=1S/C19H23N3O3S.C2HF3O2/c23-26(24,17-7-2-1-3-8-17)21-10-15-14-25-19-13-22(12-18(15)19)11-16-6-4-5-9-20-16;3-2(4,5)1(6)7/h1-9,15,18-19,21H,10-14H2;(H,6,7)/t15-,18+,19+;/m0./s1
• InChIKey: OLLQVEKLWGHTNE-GSDGHZPYSA-N
• XLogP: 2.14
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 171693507) is N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NC[C@H]1CO[C@@H]2CN(Cc3ccccn3)C[C@H]12)c1ccccc1.

What is the InChIKey of N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is OLLQVEKLWGHTNE-GSDGHZPYSA-N. The full InChI is InChI=1S/C19H23N3O3S.C2HF3O2/c23-26(24,17-7-2-1-3-8-17)21-10-15-14-25-19-13-22(12-18(15)19)11-16-6-4-5-9-20-16;3-2(4,5)1(6)7/h1-9,15,18-19,21H,10-14H2;(H,6,7)/t15-,18+,19+;/m0./s1.

What are the key properties of N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.50 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).