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

C14H16F2N2O3S — CID 138637318

IUPAC5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C14H16F2N2O3S/c1-17-6-10-8-18(9-11(10)7-17)22(19,20)13-4-2-12(3-5-13)21-14(15)16/h2-5,14H,6-9H2,1H3
InChIKeyIVEHZUZCWXCEBC-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.53
Rot. Bonds4

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

5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (PubChem CID 138637318) has the molecular formula C14H16F2N2O3S and a molecular weight of 330.36 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
PubChem CID138637318
Molecular FormulaC14H16F2N2O3S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Name5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C14H16F2N2O3S/c1-17-6-10-8-18(9-11(10)7-17)22(19,20)13-4-2-12(3-5-13)21-14(15)16/h2-5,14H,6-9H2,1H3
InChIKeyIVEHZUZCWXCEBC-UHFFFAOYSA-N
XLogP1.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.53
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]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (CID 138637318) is 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is CN1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The InChIKey is IVEHZUZCWXCEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3S/c1-17-6-10-8-18(9-11(10)7-17)22(19,20)13-4-2-12(3-5-13)21-14(15)16/h2-5,14H,6-9H2,1H3.
What are the key properties of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole has a molecular weight of 330.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 138637318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).