2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C13H16N2O4S — CID 110867940

IUPAC2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C13H16N2O4S/c16-15(17)12-5-2-6-13(7-12)20(18,19)14-8-10-3-1-4-11(10)9-14/h2,5-7,10-11H,1,3-4,8-9H2
InChIKeyUDBIDZOESBBXSY-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.02
Rot. Bonds3

About 2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 110867940) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID110867940
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C13H16N2O4S/c16-15(17)12-5-2-6-13(7-12)20(18,19)14-8-10-3-1-4-11(10)9-14/h2,5-7,10-11H,1,3-4,8-9H2
InChIKeyUDBIDZOESBBXSY-UHFFFAOYSA-N
XLogP2.02
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-(3-nitrophenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680967
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CID 171592449
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 104626314
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline
CID 82845652
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 110867940) is 2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is O=[N+]([O-])c1cccc(S(=O)(=O)N2CC3CCCC3C2)c1.
What is the InChIKey of 2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is UDBIDZOESBBXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-15(17)12-5-2-6-13(7-12)20(18,19)14-8-10-3-1-4-11(10)9-14/h2,5-7,10-11H,1,3-4,8-9H2.
What are the key properties of 2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 296.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 110867940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).