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

C13H18N2O2S — CID 43602951

IUPAC(3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESO=S(=O)(Cc1ccccc1)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C13H18N2O2S/c16-18(17,10-11-4-2-1-3-5-11)15-8-12-6-7-14-13(12)9-15/h1-5,12-14H,6-10H2/t12-,13+/m0/s1
InChIKeyOWJYTJOXWLMXNG-QWHCGFSZSA-N
MW266.37 g/mol
LogP0.81
Rot. Bonds3

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

(3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (PubChem CID 43602951) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
PubChem CID43602951
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESO=S(=O)(Cc1ccccc1)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C13H18N2O2S/c16-18(17,10-11-4-2-1-3-5-11)15-8-12-6-7-14-13(12)9-15/h1-5,12-14H,6-10H2/t12-,13+/m0/s1
InChIKeyOWJYTJOXWLMXNG-QWHCGFSZSA-N
XLogP0.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole with MolForge

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Related Compounds

1-benzylsulfonyl-3-methylpiperazine
CID 65449944
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CID 3113494
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CID 102681105
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416
(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 11842673
4-benzylsulfonyl-2,6-dimethyl-1-phenylpiperazine
CID 110602284
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
6-(1-benzylpiperidin-4-yl)-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane
CID 134076379
3-benzylsulfonyl-6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 131638522
(1-benzylsulfonylpiperidin-4-yl)methanamine
CID 43605269
(3aS,6aS)-5-(4,4,4-trifluorobutylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 83068246
1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (CID 43602951) is (3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is O=S(=O)(Cc1ccccc1)N1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The InChIKey is OWJYTJOXWLMXNG-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-18(17,10-11-4-2-1-3-5-11)15-8-12-6-7-14-13(12)9-15/h1-5,12-14H,6-10H2/t12-,13+/m0/s1.
What are the key properties of (3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole has a molecular weight of 266.37 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-benzylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43602951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).