(3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C18H21N3O2S — CID 97401946

IUPAC(3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccccc1)N1C[C@@H]2CN(Cc3ccncc3)C[C@H]2C1
InChIInChI=1S/C18H21N3O2S/c22-24(23,18-4-2-1-3-5-18)21-13-16-11-20(12-17(16)14-21)10-15-6-8-19-9-7-15/h1-9,16-17H,10-14H2/t16-,17-/m0/s1
InChIKeyYWYLUHSPXKLPHH-IRXDYDNUSA-N
MW343.45 g/mol
LogP1.83
Rot. Bonds4

About (3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 97401946) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID97401946
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccccc1)N1C[C@@H]2CN(Cc3ccncc3)C[C@H]2C1
InChIInChI=1S/C18H21N3O2S/c22-24(23,18-4-2-1-3-5-18)21-13-16-11-20(12-17(16)14-21)10-15-6-8-19-9-7-15/h1-9,16-17H,10-14H2/t16-,17-/m0/s1
InChIKeyYWYLUHSPXKLPHH-IRXDYDNUSA-N
XLogP1.83
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
CID 97472438
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
(3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401958
(3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401920
1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 29352331
(3R,4R)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol
CID 143992061
(3aS,6aR)-2-(pyridin-4-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686121
3-benzyl-7-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
CID 3078265
1-(benzenesulfonyl)-3-fluoroazetidine
CID 141433694
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 97401946) is (3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is O=S(=O)(c1ccccc1)N1C[C@@H]2CN(Cc3ccncc3)C[C@H]2C1.
What is the InChIKey of (3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is YWYLUHSPXKLPHH-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-24(23,18-4-2-1-3-5-18)21-13-16-11-20(12-17(16)14-21)10-15-6-8-19-9-7-15/h1-9,16-17H,10-14H2/t16-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 343.45 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 97401946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).