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

C13H16BrFN2O2S — CID 116527823

IUPAC1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCC1CC2CNCC2N1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O2S/c1-8-4-9-6-16-7-12(9)17(8)20(18,19)13-3-2-10(14)5-11(13)15/h2-3,5,8-9,12,16H,4,6-7H2,1H3
InChIKeyKJUMYKNKZDOXMW-UHFFFAOYSA-N
MW363.25 g/mol
LogP1.96
Rot. Bonds2

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

1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 116527823) has the molecular formula C13H16BrFN2O2S and a molecular weight of 363.25 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID116527823
Molecular FormulaC13H16BrFN2O2S
Molecular Weight363.25 g/mol
Exact Mass362.01
IUPAC Name1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCC1CC2CNCC2N1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O2S/c1-8-4-9-6-16-7-12(9)17(8)20(18,19)13-3-2-10(14)5-11(13)15/h2-3,5,8-9,12,16H,4,6-7H2,1H3
InChIKeyKJUMYKNKZDOXMW-UHFFFAOYSA-N
XLogP1.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
1-(3,5-difluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598067
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
2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598098
1-(4-bromo-2-fluorophenyl)sulfonyl-2,5-dimethylpiperazine;hydrochloride
CID 120712878
1-(3-chlorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598001
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 116528265
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
2-methyl-1-pyridin-3-ylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598080
methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]thiophene-2-carboxylate
CID 43598033
2-methyl-1-(4-propylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598071

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 116527823) is 1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is CC1CC2CNCC2N1S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is KJUMYKNKZDOXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2S/c1-8-4-9-6-16-7-12(9)17(8)20(18,19)13-3-2-10(14)5-11(13)15/h2-3,5,8-9,12,16H,4,6-7H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 363.25 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)sulfonyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 116527823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).