5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C13H15ClF2N2O3S — CID 135338470

IUPAC5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.O=S(=O)(c1ccc(OC(F)F)cc1)N1CC2=C(CNC2)C1
InChIInChI=1S/C13H14F2N2O3S.ClH/c14-13(15)20-11-1-3-12(4-2-11)21(18,19)17-7-9-5-16-6-10(9)8-17;/h1-4,13,16H,5-8H2;1H
InChIKeyLBDIVBPISBCDSE-UHFFFAOYSA-N
MW352.79 g/mol
LogP1.61
Rot. Bonds4

About 5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 135338470) has the molecular formula C13H15ClF2N2O3S and a molecular weight of 352.79 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID135338470
Molecular FormulaC13H15ClF2N2O3S
Molecular Weight352.79 g/mol
Exact Mass352.05
IUPAC Name5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.O=S(=O)(c1ccc(OC(F)F)cc1)N1CC2=C(CNC2)C1
InChIInChI=1S/C13H14F2N2O3S.ClH/c14-13(15)20-11-1-3-12(4-2-11)21(18,19)17-7-9-5-16-6-10(9)8-17;/h1-4,13,16H,5-8H2;1H
InChIKeyLBDIVBPISBCDSE-UHFFFAOYSA-N
XLogP1.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 51.61
H-Bond Donors ≤ 51
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-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 135338470) is 5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cl.O=S(=O)(c1ccc(OC(F)F)cc1)N1CC2=C(CNC2)C1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is LBDIVBPISBCDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3S.ClH/c14-13(15)20-11-1-3-12(4-2-11)21(18,19)17-7-9-5-16-6-10(9)8-17;/h1-4,13,16H,5-8H2;1H.
What are the key properties of 5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 352.79 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]sulfonyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 135338470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).