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

C12H13BrF2N2O2S — CID 120665338

IUPAC(3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1cc(Br)c(F)cc1F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H13BrF2N2O2S/c13-9-1-12(11(15)2-10(9)14)20(18,19)17-5-7-3-16-4-8(7)6-17/h1-2,7-8,16H,3-6H2/t7-,8+
InChIKeyIBNMXWJVKZZNPU-OCAPTIKFSA-N
MW367.22 g/mol
LogP1.57
Rot. Bonds2

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

(3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120665338) has the molecular formula C12H13BrF2N2O2S and a molecular weight of 367.22 g/mol. Its IUPAC name is (3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120665338
Molecular FormulaC12H13BrF2N2O2S
Molecular Weight367.22 g/mol
Exact Mass365.98
IUPAC Name(3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(c1cc(Br)c(F)cc1F)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H13BrF2N2O2S/c13-9-1-12(11(15)2-10(9)14)20(18,19)17-5-7-3-16-4-8(7)6-17/h1-2,7-8,16H,3-6H2/t7-,8+
InChIKeyIBNMXWJVKZZNPU-OCAPTIKFSA-N
XLogP1.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 120665338) is (3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)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-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=S(=O)(c1cc(Br)c(F)cc1F)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is IBNMXWJVKZZNPU-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H13BrF2N2O2S/c13-9-1-12(11(15)2-10(9)14)20(18,19)17-5-7-3-16-4-8(7)6-17/h1-2,7-8,16H,3-6H2/t7-,8+.
What are the key properties of (3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(5-bromo-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 367.22 g/mol, XLogP of 1.57, 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-2,4-difluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120665338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).