5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C12H23N3O2S — CID 71140889

IUPAC5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)N1CC2CN(C3CCNCC3)CC2C1
InChIInChI=1S/C12H23N3O2S/c1-18(16,17)15-8-10-6-14(7-11(10)9-15)12-2-4-13-5-3-12/h10-13H,2-9H2,1H3
InChIKeyMVLMADFHKHQTPL-UHFFFAOYSA-N
MW273.40 g/mol
LogP-0.44
Rot. Bonds2

About 5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 71140889) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID71140889
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)N1CC2CN(C3CCNCC3)CC2C1
InChIInChI=1S/C12H23N3O2S/c1-18(16,17)15-8-10-6-14(7-11(10)9-15)12-2-4-13-5-3-12/h10-13H,2-9H2,1H3
InChIKeyMVLMADFHKHQTPL-UHFFFAOYSA-N
XLogP-0.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 71140889) is 5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CS(=O)(=O)N1CC2CN(C3CCNCC3)CC2C1.
What is the InChIKey of 5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is MVLMADFHKHQTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-18(16,17)15-8-10-6-14(7-11(10)9-15)12-2-4-13-5-3-12/h10-13H,2-9H2,1H3.
What are the key properties of 5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 273.40 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-piperidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 71140889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).