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

C12H14FN3O4S — CID 103956192

IUPAC(3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H14FN3O4S/c13-9-2-1-3-11(12(9)16(17)18)21(19,20)15-5-4-8-6-14-7-10(8)15/h1-3,8,10,14H,4-7H2/t8-,10+/m0/s1
InChIKeyWGJFWRALEKTIDE-WCBMZHEXSA-N
MW315.33 g/mol
LogP0.72
Rot. Bonds3

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

(3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 103956192) has the molecular formula C12H14FN3O4S and a molecular weight of 315.33 g/mol. Its IUPAC name is (3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID103956192
Molecular FormulaC12H14FN3O4S
Molecular Weight315.33 g/mol
Exact Mass315.07
IUPAC Name(3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=[N+]([O-])c1c(F)cccc1S(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H14FN3O4S/c13-9-2-1-3-11(12(9)16(17)18)21(19,20)15-5-4-8-6-14-7-10(8)15/h1-3,8,10,14H,4-7H2/t8-,10+/m0/s1
InChIKeyWGJFWRALEKTIDE-WCBMZHEXSA-N
XLogP0.72
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 ≤ 50.72
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

1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
CID 112695664
1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidine
CID 47261344
1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 115993800
4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine
CID 47331572
4-(3-fluoro-2-nitrophenyl)sulfonylpiperazin-2-one
CID 47261545
(3aS,6aS)-1-(2,5-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597639
4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 115589516
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583021
(2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 104967306
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 115752373
1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989322
(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 104839303

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 103956192) is (3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is O=[N+]([O-])c1c(F)cccc1S(=O)(=O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is WGJFWRALEKTIDE-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H14FN3O4S/c13-9-2-1-3-11(12(9)16(17)18)21(19,20)15-5-4-8-6-14-7-10(8)15/h1-3,8,10,14H,4-7H2/t8-,10+/m0/s1.
What are the key properties of (3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 315.33 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 103956192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).