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

C17H20F2N2O4S — CID 138637687

IUPAC5-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1CC2=C(CN(C3CCOC3)C2)C1
InChIInChI=1S/C17H20F2N2O4S/c18-17(19)25-15-1-3-16(4-2-15)26(22,23)21-9-12-7-20(8-13(12)10-21)14-5-6-24-11-14/h1-4,14,17H,5-11H2
InChIKeyVSBVRHMTWCVVQV-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.69
Rot. Bonds5

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

5-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (PubChem CID 138637687) has the molecular formula C17H20F2N2O4S and a molecular weight of 386.42 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
PubChem CID138637687
Molecular FormulaC17H20F2N2O4S
Molecular Weight386.42 g/mol
Exact Mass386.11
IUPAC Name5-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1CC2=C(CN(C3CCOC3)C2)C1
InChIInChI=1S/C17H20F2N2O4S/c18-17(19)25-15-1-3-16(4-2-15)26(22,23)21-9-12-7-20(8-13(12)10-21)14-5-6-24-11-14/h1-4,14,17H,5-11H2
InChIKeyVSBVRHMTWCVVQV-UHFFFAOYSA-N
XLogP1.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.69
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-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (CID 138637687) is 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is O=S(=O)(c1ccc(OC(F)F)cc1)N1CC2=C(CN(C3CCOC3)C2)C1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The InChIKey is VSBVRHMTWCVVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O4S/c18-17(19)25-15-1-3-16(4-2-15)26(22,23)21-9-12-7-20(8-13(12)10-21)14-5-6-24-11-14/h1-4,14,17H,5-11H2.
What are the key properties of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
5-[4-(difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole has a molecular weight of 386.42 g/mol, XLogP of 1.69, 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-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 138637687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).