(3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C17H26N2O2S — CID 97401958

IUPAC(3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)CN1C[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)13-18-9-14-11-19(12-15(14)10-18)22(20,21)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3/t14-,15-/m1/s1
InChIKeyCGUJTFVVHLJKPS-HUUCEWRRSA-N
MW322.47 g/mol
LogP2.29
Rot. Bonds3

About (3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 97401958) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID97401958
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)CN1C[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)13-18-9-14-11-19(12-15(14)10-18)22(20,21)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3/t14-,15-/m1/s1
InChIKeyCGUJTFVVHLJKPS-HUUCEWRRSA-N
XLogP2.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
(3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401920
(3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401946
1-(benzenesulfonyl)-3-fluoroazetidine
CID 141433694
4-(benzenesulfonyl)-2,6-bis(methoxymethyl)-1-methylpiperazine
CID 67277826
[4-(benzenesulfonyl)-6-(hydroxymethyl)morpholin-2-yl]methanol
CID 18540374
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
(1S,5S)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane
CID 124822891
(1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane
CID 97401608
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
(2R)-1-(benzenesulfonyl)-2-ethylaziridine
CID 22957230

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 97401958) is (3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)(C)CN1C[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is CGUJTFVVHLJKPS-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(2,3)13-18-9-14-11-19(12-15(14)10-18)22(20,21)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 322.47 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 97401958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).