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

C12H14BrFN2O2S — CID 116527932

IUPAC5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccc(Br)cc1F)N1CC2CNCC2C1
InChIInChI=1S/C12H14BrFN2O2S/c13-10-1-2-12(11(14)3-10)19(17,18)16-6-8-4-15-5-9(8)7-16/h1-3,8-9,15H,4-7H2
InChIKeyBJJZDOFYDGTWFG-UHFFFAOYSA-N
MW349.23 g/mol
LogP1.43
Rot. Bonds2

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

5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 116527932) has the molecular formula C12H14BrFN2O2S and a molecular weight of 349.23 g/mol. Its IUPAC name is 5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID116527932
Molecular FormulaC12H14BrFN2O2S
Molecular Weight349.23 g/mol
Exact Mass347.99
IUPAC Name5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1ccc(Br)cc1F)N1CC2CNCC2C1
InChIInChI=1S/C12H14BrFN2O2S/c13-10-1-2-12(11(14)3-10)19(17,18)16-6-8-4-15-5-9(8)7-16/h1-3,8-9,15H,4-7H2
InChIKeyBJJZDOFYDGTWFG-UHFFFAOYSA-N
XLogP1.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665338
5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 116527935
4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine
CID 114389646
(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665530
1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 116527823
7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 116528707
(3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714023
5-(4-bromophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211809
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 116528265
1-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropylpiperazine
CID 116528277

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 116527932) is 5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=S(=O)(c1ccc(Br)cc1F)N1CC2CNCC2C1.
What is the InChIKey of 5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is BJJZDOFYDGTWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2S/c13-10-1-2-12(11(14)3-10)19(17,18)16-6-8-4-15-5-9(8)7-16/h1-3,8-9,15H,4-7H2.
What are the key properties of 5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 349.23 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 116527932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).