5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H18BrFN2O2S — CID 116527935

IUPAC5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H18BrFN2O2S/c1-14(2)11-7-17-6-9(11)8-18(14)21(19,20)13-4-3-10(15)5-12(13)16/h3-5,9,11,17H,6-8H2,1-2H3
InChIKeyVNHDHIWLESCKOD-UHFFFAOYSA-N
MW377.28 g/mol
LogP2.21
Rot. Bonds2

About 5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 116527935) has the molecular formula C14H18BrFN2O2S and a molecular weight of 377.28 g/mol. Its IUPAC name is 5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID116527935
Molecular FormulaC14H18BrFN2O2S
Molecular Weight377.28 g/mol
Exact Mass376.03
IUPAC Name5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H18BrFN2O2S/c1-14(2)11-7-17-6-9(11)8-18(14)21(19,20)13-4-3-10(15)5-12(13)16/h3-5,9,11,17H,6-8H2,1-2H3
InChIKeyVNHDHIWLESCKOD-UHFFFAOYSA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 116527935) is 5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is VNHDHIWLESCKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2S/c1-14(2)11-7-17-6-9(11)8-18(14)21(19,20)13-4-3-10(15)5-12(13)16/h3-5,9,11,17H,6-8H2,1-2H3.
What are the key properties of 5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 377.28 g/mol, XLogP of 2.21, 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-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 116527935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).