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

C18H20F2N2O5S — CID 138607579

IUPAC[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone
SMILESO=C([C@H]1CCOC1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C18H20F2N2O5S/c19-18(20)27-15-1-3-16(4-2-15)28(24,25)22-9-13-7-21(8-14(13)10-22)17(23)12-5-6-26-11-12/h1-4,12,18H,5-11H2/t12-/m0/s1
InChIKeyQOGAEBMYAHRMCO-LBPRGKRZSA-N
MW414.43 g/mol
LogP1.47
Rot. Bonds5

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

[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone (PubChem CID 138607579) has the molecular formula C18H20F2N2O5S and a molecular weight of 414.43 g/mol. Its IUPAC name is [5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone
PubChem CID138607579
Molecular FormulaC18H20F2N2O5S
Molecular Weight414.43 g/mol
Exact Mass414.11
IUPAC Name[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone
SMILESO=C([C@H]1CCOC1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C18H20F2N2O5S/c19-18(20)27-15-1-3-16(4-2-15)28(24,25)22-9-13-7-21(8-14(13)10-22)17(23)12-5-6-26-11-12/h1-4,12,18H,5-11H2/t12-/m0/s1
InChIKeyQOGAEBMYAHRMCO-LBPRGKRZSA-N
XLogP1.47
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone?
The IUPAC name of [5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone (CID 138607579) is [5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone.
What is the SMILES notation for [5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone?
The canonical SMILES for [5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone is O=C([C@H]1CCOC1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2.
What is the InChIKey of [5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone?
The InChIKey is QOGAEBMYAHRMCO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20F2N2O5S/c19-18(20)27-15-1-3-16(4-2-15)28(24,25)22-9-13-7-21(8-14(13)10-22)17(23)12-5-6-26-11-12/h1-4,12,18H,5-11H2/t12-/m0/s1.
What are the key properties of [5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone?
[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone has a molecular weight of 414.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(3S)-oxolan-3-yl]methanone is sourced from PubChem (CID 138607579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).