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

C12H17ClN2O2S2 — CID 66209885

IUPAC5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H17ClN2O2S2/c1-2-10-9-6-14-5-8(9)7-15(10)19(16,17)12-4-3-11(13)18-12/h3-4,8-10,14H,2,5-7H2,1H3
InChIKeyMKANAMCJUXLMJY-UHFFFAOYSA-N
MW320.87 g/mol
LogP2.02
Rot. Bonds3

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

5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66209885) has the molecular formula C12H17ClN2O2S2 and a molecular weight of 320.87 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66209885
Molecular FormulaC12H17ClN2O2S2
Molecular Weight320.87 g/mol
Exact Mass320.04
IUPAC Name5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H17ClN2O2S2/c1-2-10-9-6-14-5-8(9)7-15(10)19(16,17)12-4-3-11(13)18-12/h3-4,8-10,14H,2,5-7H2,1H3
InChIKeyMKANAMCJUXLMJY-UHFFFAOYSA-N
XLogP2.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.87
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66209885) is 5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is MKANAMCJUXLMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S2/c1-2-10-9-6-14-5-8(9)7-15(10)19(16,17)12-4-3-11(13)18-12/h3-4,8-10,14H,2,5-7H2,1H3.
What are the key properties of 5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 320.87 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)sulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66209885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).