[5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone

C18H20F2N2O4S — CID 138637378

IUPAC[5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CC2=C(C1)CN(S(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C18H20F2N2O4S/c19-18(20)26-15-1-3-16(4-2-15)27(24)22-9-13-7-21(8-14(13)10-22)17(23)12-5-6-25-11-12/h1-4,12,18H,5-11H2
InChIKeyRSAMXSYUPIACTB-UHFFFAOYSA-N
MW398.43 g/mol
LogP1.80
Rot. Bonds5

About [5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone

[5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone (PubChem CID 138637378) has the molecular formula C18H20F2N2O4S and a molecular weight of 398.43 g/mol. Its IUPAC name is [5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone
PubChem CID138637378
Molecular FormulaC18H20F2N2O4S
Molecular Weight398.43 g/mol
Exact Mass398.11
IUPAC Name[5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CC2=C(C1)CN(S(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C18H20F2N2O4S/c19-18(20)26-15-1-3-16(4-2-15)27(24)22-9-13-7-21(8-14(13)10-22)17(23)12-5-6-25-11-12/h1-4,12,18H,5-11H2
InChIKeyRSAMXSYUPIACTB-UHFFFAOYSA-N
XLogP1.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone (CID 138637378) is [5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone is O=C(C1CCOC1)N1CC2=C(C1)CN(S(=O)c1ccc(OC(F)F)cc1)C2.
What is the InChIKey of [5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone?
The InChIKey is RSAMXSYUPIACTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4S/c19-18(20)26-15-1-3-16(4-2-15)27(24)22-9-13-7-21(8-14(13)10-22)17(23)12-5-6-25-11-12/h1-4,12,18H,5-11H2.
What are the key properties of [5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone?
[5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone has a molecular weight of 398.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(difluoromethoxy)phenyl]sulfinyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 138637378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).