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

C14H18Cl2N2O2S — CID 66208148

IUPAC5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H18Cl2N2O2S/c1-2-13-10-7-17-6-9(10)8-18(13)21(19,20)14-11(15)4-3-5-12(14)16/h3-5,9-10,13,17H,2,6-8H2,1H3
InChIKeyHWWSAFXUOIRXPA-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.61
Rot. Bonds3

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

5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66208148) has the molecular formula C14H18Cl2N2O2S and a molecular weight of 349.28 g/mol. Its IUPAC name is 5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66208148
Molecular FormulaC14H18Cl2N2O2S
Molecular Weight349.28 g/mol
Exact Mass348.05
IUPAC Name5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H18Cl2N2O2S/c1-2-13-10-7-17-6-9(10)8-18(13)21(19,20)14-11(15)4-3-5-12(14)16/h3-5,9-10,13,17H,2,6-8H2,1H3
InChIKeyHWWSAFXUOIRXPA-UHFFFAOYSA-N
XLogP2.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66208148) is 5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is HWWSAFXUOIRXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2S/c1-2-13-10-7-17-6-9(10)8-18(13)21(19,20)14-11(15)4-3-5-12(14)16/h3-5,9-10,13,17H,2,6-8H2,1H3.
What are the key properties of 5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 349.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichlorophenyl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66208148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).