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

C15H22N2O2S — CID 43599181

IUPAC(3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCCS(=O)(=O)c1ccc(N2CC[C@H]3CNC[C@H]32)cc1
InChIInChI=1S/C15H22N2O2S/c1-2-9-20(18,19)14-5-3-13(4-6-14)17-8-7-12-10-16-11-15(12)17/h3-6,12,15-16H,2,7-11H2,1H3/t12-,15+/m0/s1
InChIKeyGCWWCKZCGVKNMJ-SWLSCSKDSA-N
MW294.42 g/mol
LogP1.67
Rot. Bonds4

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

(3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43599181) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is (3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43599181
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name(3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCCCS(=O)(=O)c1ccc(N2CC[C@H]3CNC[C@H]32)cc1
InChIInChI=1S/C15H22N2O2S/c1-2-9-20(18,19)14-5-3-13(4-6-14)17-8-7-12-10-16-11-15(12)17/h3-6,12,15-16H,2,7-11H2,1H3/t12-,15+/m0/s1
InChIKeyGCWWCKZCGVKNMJ-SWLSCSKDSA-N
XLogP1.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43599181) is (3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is CCCS(=O)(=O)c1ccc(N2CC[C@H]3CNC[C@H]32)cc1.
What is the InChIKey of (3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is GCWWCKZCGVKNMJ-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-9-20(18,19)14-5-3-13(4-6-14)17-8-7-12-10-16-11-15(12)17/h3-6,12,15-16H,2,7-11H2,1H3/t12-,15+/m0/s1.
What are the key properties of (3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 294.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(4-propylsulfonylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43599181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).