4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile

C18H22N2O5S — CID 131685853

IUPAC4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
SMILESCS(=O)(=O)CCC(=O)N1C[C@@H]2[C@H](COc3ccc(C#N)cc3)CO[C@@H]2C1
InChIInChI=1S/C18H22N2O5S/c1-26(22,23)7-6-18(21)20-9-16-14(12-25-17(16)10-20)11-24-15-4-2-13(8-19)3-5-15/h2-5,14,16-17H,6-7,9-12H2,1H3/t14-,16-,17-/m1/s1
InChIKeyIMVOSNYLDCGQOJ-DJIMGWMZSA-N
MW378.45 g/mol
LogP0.85
Rot. Bonds6

About 4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile

4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (PubChem CID 131685853) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
PubChem CID131685853
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
SMILESCS(=O)(=O)CCC(=O)N1C[C@@H]2[C@H](COc3ccc(C#N)cc3)CO[C@@H]2C1
InChIInChI=1S/C18H22N2O5S/c1-26(22,23)7-6-18(21)20-9-16-14(12-25-17(16)10-20)11-24-15-4-2-13(8-19)3-5-15/h2-5,14,16-17H,6-7,9-12H2,1H3/t14-,16-,17-/m1/s1
InChIKeyIMVOSNYLDCGQOJ-DJIMGWMZSA-N
XLogP0.85
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile (CID 131685853) is 4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile is CS(=O)(=O)CCC(=O)N1C[C@@H]2[C@H](COc3ccc(C#N)cc3)CO[C@@H]2C1.
What is the InChIKey of 4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
The InChIKey is IMVOSNYLDCGQOJ-DJIMGWMZSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-26(22,23)7-6-18(21)20-9-16-14(12-25-17(16)10-20)11-24-15-4-2-13(8-19)3-5-15/h2-5,14,16-17H,6-7,9-12H2,1H3/t14-,16-,17-/m1/s1.
What are the key properties of 4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile?
4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile has a molecular weight of 378.45 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,3aS,6aS)-5-(3-methylsulfonylpropanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 131685853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).