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

C17H19N3O2S — CID 142486489

IUPAC(3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=S(=O)(c1ccc(-c2cccnc2)cc1)N1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C17H19N3O2S/c21-23(22,20-9-7-15-11-19-12-17(15)20)16-5-3-13(4-6-16)14-2-1-8-18-10-14/h1-6,8,10,15,17,19H,7,9,11-12H2/t15-,17+/m1/s1
InChIKeySXSPEGQPEJGRRM-WBVHZDCISA-N
MW329.43 g/mol
LogP1.73
Rot. Bonds3

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

(3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 142486489) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID142486489
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=S(=O)(c1ccc(-c2cccnc2)cc1)N1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C17H19N3O2S/c21-23(22,20-9-7-15-11-19-12-17(15)20)16-5-3-13(4-6-16)14-2-1-8-18-10-14/h1-6,8,10,15,17,19H,7,9,11-12H2/t15-,17+/m1/s1
InChIKeySXSPEGQPEJGRRM-WBVHZDCISA-N
XLogP1.73
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-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

(3aS,6aS)-1-(1-methylpyrrol-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597642
(3aR,6aR)-1-(3,4-dimethoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 128845992
(3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 103956192
1-(1H-pyrazol-4-ylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680697
(3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597639
4-pyridin-3-ylbenzenesulfonyl chloride
CID 10682327
2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441138
2-methyl-1-pyridin-3-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598080
1-(4-pyridin-3-ylphenyl)sulfonyl-2,3-dihydroindole
CID 110454423
(3aS,6aS)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597542
1-(1-methylpyrrol-3-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680791
(3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597628

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 142486489) is (3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is O=S(=O)(c1ccc(-c2cccnc2)cc1)N1CC[C@@H]2CNC[C@@H]21.
What is the InChIKey of (3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is SXSPEGQPEJGRRM-WBVHZDCISA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-23(22,20-9-7-15-11-19-12-17(15)20)16-5-3-13(4-6-16)14-2-1-8-18-10-14/h1-6,8,10,15,17,19H,7,9,11-12H2/t15-,17+/m1/s1.
What are the key properties of (3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 329.43 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(4-pyridin-3-ylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 142486489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).