4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C12H20N4O2S — CID 66242541

IUPAC4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCn1cnc(S(=O)(=O)N2CC3CNCC3C2(C)C)c1
InChIInChI=1S/C12H20N4O2S/c1-12(2)10-5-13-4-9(10)6-16(12)19(17,18)11-7-15(3)8-14-11/h7-10,13H,4-6H2,1-3H3
InChIKeyPTJCAZQWASUYIO-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.04
Rot. Bonds2

About 4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66242541) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66242541
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCn1cnc(S(=O)(=O)N2CC3CNCC3C2(C)C)c1
InChIInChI=1S/C12H20N4O2S/c1-12(2)10-5-13-4-9(10)6-16(12)19(17,18)11-7-15(3)8-14-11/h7-10,13H,4-6H2,1-3H3
InChIKeyPTJCAZQWASUYIO-UHFFFAOYSA-N
XLogP0.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66242541) is 4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cn1cnc(S(=O)(=O)N2CC3CNCC3C2(C)C)c1.
What is the InChIKey of 4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is PTJCAZQWASUYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-12(2)10-5-13-4-9(10)6-16(12)19(17,18)11-7-15(3)8-14-11/h7-10,13H,4-6H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 284.38 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66242541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).