6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C13H17N3O4S — CID 102680967

IUPAC6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CC3CCCNC3C2)c1
InChIInChI=1S/C13H17N3O4S/c17-16(18)11-4-1-5-12(7-11)21(19,20)15-8-10-3-2-6-14-13(10)9-15/h1,4-5,7,10,13-14H,2-3,6,8-9H2
InChIKeySPDQDCSJDKGDIH-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.97
Rot. Bonds3

About 6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102680967) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102680967
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CC3CCCNC3C2)c1
InChIInChI=1S/C13H17N3O4S/c17-16(18)11-4-1-5-12(7-11)21(19,20)15-8-10-3-2-6-14-13(10)9-15/h1,4-5,7,10,13-14H,2-3,6,8-9H2
InChIKeySPDQDCSJDKGDIH-UHFFFAOYSA-N
XLogP0.97
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]benzonitrile
CID 102681210
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
(4aS,7aS)-6-(3-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683876
(4aS,7aS)-6-(3,4-dichlorophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681185
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
(4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678797
1-(3-nitrophenyl)-3-pyrrolidin-2-ylpiperidine
CID 60977775
(4aS,7aS)-6-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681204
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472

Frequently Asked Questions

What is the IUPAC name of 6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102680967) is 6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CC3CCCNC3C2)c1.
What is the InChIKey of 6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is SPDQDCSJDKGDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c17-16(18)11-4-1-5-12(7-11)21(19,20)15-8-10-3-2-6-14-13(10)9-15/h1,4-5,7,10,13-14H,2-3,6,8-9H2.
What are the key properties of 6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 311.36 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102680967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).