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

C13H16BrFN2O2S — CID 120714023

IUPAC(3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cc(F)c(Br)cc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H16BrFN2O2S/c1-8-2-12(15)11(14)3-13(8)20(18,19)17-6-9-4-16-5-10(9)7-17/h2-3,9-10,16H,4-7H2,1H3/t9-,10+
InChIKeyKXYGLHVGBYHFHD-AOOOYVTPSA-N
MW363.25 g/mol
LogP1.74
Rot. Bonds2

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

(3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120714023) has the molecular formula C13H16BrFN2O2S and a molecular weight of 363.25 g/mol. Its IUPAC name is (3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120714023
Molecular FormulaC13H16BrFN2O2S
Molecular Weight363.25 g/mol
Exact Mass362.01
IUPAC Name(3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cc(F)c(Br)cc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H16BrFN2O2S/c1-8-2-12(15)11(14)3-13(8)20(18,19)17-6-9-4-16-5-10(9)7-17/h2-3,9-10,16H,4-7H2,1H3/t9-,10+
InChIKeyKXYGLHVGBYHFHD-AOOOYVTPSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714103
1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperazine
CID 120706601
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
(3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665189
(3aS,6aR)-5-(2-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665278
(3aS,6aR)-5-(3-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665542
(3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714096
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-3-methylbenzonitrile
CID 106998975
1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120709723
5-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210855
5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213569

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (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) is (3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1cc(F)c(Br)cc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is KXYGLHVGBYHFHD-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H16BrFN2O2S/c1-8-2-12(15)11(14)3-13(8)20(18,19)17-6-9-4-16-5-10(9)7-17/h2-3,9-10,16H,4-7H2,1H3/t9-,10+.
What are the key properties of (3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 363.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(5-bromo-4-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120714023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).