(3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H17FN2O2S — CID 120714096

IUPAC(3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cccc(F)c1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H17FN2O2S/c1-9-3-2-4-12(14)13(9)19(17,18)16-7-10-5-15-6-11(10)8-16/h2-4,10-11,15H,5-8H2,1H3/t10-,11+
InChIKeyJCIBMTJZMCAWGQ-PHIMTYICSA-N
MW284.36 g/mol
LogP0.97
Rot. Bonds2

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

(3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120714096) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120714096
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name(3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cccc(F)c1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H17FN2O2S/c1-9-3-2-4-12(14)13(9)19(17,18)16-7-10-5-15-6-11(10)8-16/h2-4,10-11,15H,5-8H2,1H3/t10-,11+
InChIKeyJCIBMTJZMCAWGQ-PHIMTYICSA-N
XLogP0.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 120714096) is (3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1cccc(F)c1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is JCIBMTJZMCAWGQ-PHIMTYICSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-9-3-2-4-12(14)13(9)19(17,18)16-7-10-5-15-6-11(10)8-16/h2-4,10-11,15H,5-8H2,1H3/t10-,11+.
What are the key properties of (3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 284.36 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120714096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).