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

C12H14FN3O4S — CID 66212400

IUPAC5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=[N+]([O-])c1cc(F)ccc1S(=O)(=O)N1CC2CNCC2C1
InChIInChI=1S/C12H14FN3O4S/c13-10-1-2-12(11(3-10)16(17)18)21(19,20)15-6-8-4-14-5-9(8)7-15/h1-3,8-9,14H,4-7H2
InChIKeyNBZYFLLCRGETGN-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.57
Rot. Bonds3

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

5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66212400) has the molecular formula C12H14FN3O4S and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66212400
Molecular FormulaC12H14FN3O4S
Molecular Weight315.33 g/mol
Exact Mass315.07
IUPAC Name5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=[N+]([O-])c1cc(F)ccc1S(=O)(=O)N1CC2CNCC2C1
InChIInChI=1S/C12H14FN3O4S/c13-10-1-2-12(11(3-10)16(17)18)21(19,20)15-6-8-4-14-5-9(8)7-15/h1-3,8-9,14H,4-7H2
InChIKeyNBZYFLLCRGETGN-UHFFFAOYSA-N
XLogP0.57
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.57
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

(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665530
5-(4-chloro-3-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210657
[4-(4-fluoro-2-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81208677
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
(3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665463
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1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672318
5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103089094
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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66212400) is 5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)N1CC2CNCC2C1.
What is the InChIKey of 5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is NBZYFLLCRGETGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4S/c13-10-1-2-12(11(3-10)16(17)18)21(19,20)15-6-8-4-14-5-9(8)7-15/h1-3,8-9,14H,4-7H2.
What are the key properties of 5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 315.33 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66212400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).