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

C12H14Cl2N2O2S — CID 66210665

IUPAC5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)N1CC2CNCC2C1
InChIInChI=1S/C12H14Cl2N2O2S/c13-10-1-11(14)3-12(2-10)19(17,18)16-6-8-4-15-5-9(8)7-16/h1-3,8-9,15H,4-7H2
InChIKeyCYRUJSBNDYLGBH-UHFFFAOYSA-N
MW321.23 g/mol
LogP1.83
Rot. Bonds2

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

5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66210665) has the molecular formula C12H14Cl2N2O2S and a molecular weight of 321.23 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66210665
Molecular FormulaC12H14Cl2N2O2S
Molecular Weight321.23 g/mol
Exact Mass320.02
IUPAC Name5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1cc(Cl)cc(Cl)c1)N1CC2CNCC2C1
InChIInChI=1S/C12H14Cl2N2O2S/c13-10-1-11(14)3-12(2-10)19(17,18)16-6-8-4-15-5-9(8)7-16/h1-3,8-9,15H,4-7H2
InChIKeyCYRUJSBNDYLGBH-UHFFFAOYSA-N
XLogP1.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66210665) is 5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CC2CNCC2C1.
What is the InChIKey of 5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is CYRUJSBNDYLGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2S/c13-10-1-11(14)3-12(2-10)19(17,18)16-6-8-4-15-5-9(8)7-16/h1-3,8-9,15H,4-7H2.
What are the key properties of 5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 321.23 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66210665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).