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

C15H19FN2O4S — CID 97486958

IUPAC2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1C[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]2O1
InChIInChI=1S/C15H19FN2O4S/c1-17-15(19)7-12-5-10-8-18(9-14(10)22-12)23(20,21)13-4-2-3-11(16)6-13/h2-4,6,10,12,14H,5,7-9H2,1H3,(H,17,19)/t10-,12-,14+/m0/s1
InChIKeyBQRDYHIGXCDLKC-VHRBIJSZSA-N
MW342.39 g/mol
LogP0.74
Rot. Bonds4

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

2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide (PubChem CID 97486958) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
PubChem CID97486958
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@@H]1C[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]2O1
InChIInChI=1S/C15H19FN2O4S/c1-17-15(19)7-12-5-10-8-18(9-14(10)22-12)23(20,21)13-4-2-3-11(16)6-13/h2-4,6,10,12,14H,5,7-9H2,1H3,(H,17,19)/t10-,12-,14+/m0/s1
InChIKeyBQRDYHIGXCDLKC-VHRBIJSZSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R,3aR,6aR)-5-pyridin-3-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
CID 134690227
3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
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CID 131691805
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3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
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N-cyclopropyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
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[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide (CID 97486958) is 2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide is CNC(=O)C[C@@H]1C[C@H]2CN(S(=O)(=O)c3cccc(F)c3)C[C@H]2O1.
What is the InChIKey of 2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide?
The InChIKey is BQRDYHIGXCDLKC-VHRBIJSZSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c1-17-15(19)7-12-5-10-8-18(9-14(10)22-12)23(20,21)13-4-2-3-11(16)6-13/h2-4,6,10,12,14H,5,7-9H2,1H3,(H,17,19)/t10-,12-,14+/m0/s1.
What are the key properties of 2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide?
2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide has a molecular weight of 342.39 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide is sourced from PubChem (CID 97486958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).