5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H16ClFN2O2S — CID 66207456

IUPAC5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFN2O2S/c1-8-10-6-16-5-9(10)7-17(8)20(18,19)12-4-2-3-11(14)13(12)15/h2-4,8-10,16H,5-7H2,1H3
InChIKeyXDDBGRXNNREKIQ-UHFFFAOYSA-N
MW318.80 g/mol
LogP1.71
Rot. Bonds2

About 5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66207456) has the molecular formula C13H16ClFN2O2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66207456
Molecular FormulaC13H16ClFN2O2S
Molecular Weight318.80 g/mol
Exact Mass318.06
IUPAC Name5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFN2O2S/c1-8-10-6-16-5-9(10)7-17(8)20(18,19)12-4-2-3-11(14)13(12)15/h2-4,8-10,16H,5-7H2,1H3
InChIKeyXDDBGRXNNREKIQ-UHFFFAOYSA-N
XLogP1.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66207456) is 5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1S(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is XDDBGRXNNREKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2S/c1-8-10-6-16-5-9(10)7-17(8)20(18,19)12-4-2-3-11(14)13(12)15/h2-4,8-10,16H,5-7H2,1H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 318.80 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluorophenyl)sulfonyl-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66207456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).