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

C14H20N2O2S — CID 66213569

IUPAC5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cc(C)cc(S(=O)(=O)N2CC3CNCC3C2)c1
InChIInChI=1S/C14H20N2O2S/c1-10-3-11(2)5-14(4-10)19(17,18)16-8-12-6-15-7-13(12)9-16/h3-5,12-13,15H,6-9H2,1-2H3
InChIKeyDHXDMACHNYXCBU-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.14
Rot. Bonds2

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

5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66213569) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66213569
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cc(C)cc(S(=O)(=O)N2CC3CNCC3C2)c1
InChIInChI=1S/C14H20N2O2S/c1-10-3-11(2)5-14(4-10)19(17,18)16-8-12-6-15-7-13(12)9-16/h3-5,12-13,15H,6-9H2,1-2H3
InChIKeyDHXDMACHNYXCBU-UHFFFAOYSA-N
XLogP1.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66213569) is 5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1cc(C)cc(S(=O)(=O)N2CC3CNCC3C2)c1.
What is the InChIKey of 5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is DHXDMACHNYXCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-3-11(2)5-14(4-10)19(17,18)16-8-12-6-15-7-13(12)9-16/h3-5,12-13,15H,6-9H2,1-2H3.
What are the key properties of 5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 280.39 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66213569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).