2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C12H16BrN3O2S — CID 163355260

IUPAC2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)N1CC2CN(c3ccc(Br)cn3)CC2C1
InChIInChI=1S/C12H16BrN3O2S/c1-19(17,18)16-7-9-5-15(6-10(9)8-16)12-3-2-11(13)4-14-12/h2-4,9-10H,5-8H2,1H3
InChIKeyJDSDIVVMXDSKBX-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.17
Rot. Bonds2

About 2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 163355260) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID163355260
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCS(=O)(=O)N1CC2CN(c3ccc(Br)cn3)CC2C1
InChIInChI=1S/C12H16BrN3O2S/c1-19(17,18)16-7-9-5-15(6-10(9)8-16)12-3-2-11(13)4-14-12/h2-4,9-10H,5-8H2,1H3
InChIKeyJDSDIVVMXDSKBX-UHFFFAOYSA-N
XLogP1.17
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 163355260) is 2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CS(=O)(=O)N1CC2CN(c3ccc(Br)cn3)CC2C1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is JDSDIVVMXDSKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-19(17,18)16-7-9-5-15(6-10(9)8-16)12-3-2-11(13)4-14-12/h2-4,9-10H,5-8H2,1H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 346.25 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 163355260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).