2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

C15H21F3N4O6S — CID 155826428

IUPAC2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)C[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O4S.C2HF3O2/c1-14-12(18)4-10-3-9-5-17(6-11(9)21-10)22(19,20)13-7-16(2)8-15-13;3-2(4,5)1(6)7/h7-11H,3-6H2,1-2H3,(H,14,18);(H,6,7)/t9-,10-,11+;/m0./s1
InChIKeyBWBWQKQJNRYBJU-PBDVDRNWSA-N
MW442.42 g/mol
LogP-0.03
Rot. Bonds4

About 2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155826428) has the molecular formula C15H21F3N4O6S and a molecular weight of 442.42 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155826428
Molecular FormulaC15H21F3N4O6S
Molecular Weight442.42 g/mol
Exact Mass442.11
IUPAC Name2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)C[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O4S.C2HF3O2/c1-14-12(18)4-10-3-9-5-17(6-11(9)21-10)22(19,20)13-7-16(2)8-15-13;3-2(4,5)1(6)7/h7-11H,3-6H2,1-2H3,(H,14,18);(H,6,7)/t9-,10-,11+;/m0./s1
InChIKeyBWBWQKQJNRYBJU-PBDVDRNWSA-N
XLogP-0.03
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 155826428) is 2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is CNC(=O)C[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is BWBWQKQJNRYBJU-PBDVDRNWSA-N. The full InChI is InChI=1S/C13H20N4O4S.C2HF3O2/c1-14-12(18)4-10-3-9-5-17(6-11(9)21-10)22(19,20)13-7-16(2)8-15-13;3-2(4,5)1(6)7/h7-11H,3-6H2,1-2H3,(H,14,18);(H,6,7)/t9-,10-,11+;/m0./s1.
What are the key properties of 2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.42 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,6aS)-5-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).