2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide

C15H19FN2O4S — CID 97486094

IUPAC2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1CO[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]12
InChIInChI=1S/C15H19FN2O4S/c1-17-15(19)6-10-9-22-14-8-18(7-13(10)14)23(20,21)12-4-2-11(16)3-5-12/h2-5,10,13-14H,6-9H2,1H3,(H,17,19)/t10-,13-,14-/m1/s1
InChIKeySLZIXRDGEYKXEH-LERXQTSPSA-N
MW342.39 g/mol
LogP0.60
Rot. Bonds4

About 2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide

2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide (PubChem CID 97486094) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide
PubChem CID97486094
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1CO[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]12
InChIInChI=1S/C15H19FN2O4S/c1-17-15(19)6-10-9-22-14-8-18(7-13(10)14)23(20,21)12-4-2-11(16)3-5-12/h2-5,10,13-14H,6-9H2,1H3,(H,17,19)/t10-,13-,14-/m1/s1
InChIKeySLZIXRDGEYKXEH-LERXQTSPSA-N
XLogP0.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide (CID 97486094) is 2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide is CNC(=O)C[C@@H]1CO[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]12.
What is the InChIKey of 2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide?
The InChIKey is SLZIXRDGEYKXEH-LERXQTSPSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c1-17-15(19)6-10-9-22-14-8-18(7-13(10)14)23(20,21)12-4-2-11(16)3-5-12/h2-5,10,13-14H,6-9H2,1H3,(H,17,19)/t10-,13-,14-/m1/s1.
What are the key properties of 2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide?
2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide has a molecular weight of 342.39 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,6aS)-5-(4-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-methylacetamide is sourced from PubChem (CID 97486094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).