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

C13H16BrFN2O3S — CID 120714103

IUPAC(3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H16BrFN2O3S/c1-20-12-2-10(14)11(15)3-13(12)21(18,19)17-6-8-4-16-5-9(8)7-17/h2-3,8-9,16H,4-7H2,1H3/t8-,9+
InChIKeyQOYAXNOLDRTJSL-DTORHVGOSA-N
MW379.25 g/mol
LogP1.44
Rot. Bonds3

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

(3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120714103) has the molecular formula C13H16BrFN2O3S and a molecular weight of 379.25 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120714103
Molecular FormulaC13H16BrFN2O3S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC Name(3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1cc(Br)c(F)cc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H16BrFN2O3S/c1-20-12-2-10(14)11(15)3-13(12)21(18,19)17-6-8-4-16-5-9(8)7-17/h2-3,8-9,16H,4-7H2,1H3/t8-,9+
InChIKeyQOYAXNOLDRTJSL-DTORHVGOSA-N
XLogP1.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (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) is (3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is COc1cc(Br)c(F)cc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is QOYAXNOLDRTJSL-DTORHVGOSA-N. The full InChI is InChI=1S/C13H16BrFN2O3S/c1-20-12-2-10(14)11(15)3-13(12)21(18,19)17-6-8-4-16-5-9(8)7-17/h2-3,8-9,16H,4-7H2,1H3/t8-,9+.
What are the key properties of (3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 379.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120714103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).