2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C14H19BrN2O2S — CID 78959724

IUPAC2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C14H19BrN2O2S/c1-11-9-16-8-4-5-12(16)10-17(11)20(18,19)14-7-3-2-6-13(14)15/h2-3,6-7,11-12H,4-5,8-10H2,1H3
InChIKeyKCFOFHRUMBKCPO-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.31
Rot. Bonds2

About 2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 78959724) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID78959724
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C14H19BrN2O2S/c1-11-9-16-8-4-5-12(16)10-17(11)20(18,19)14-7-3-2-6-13(14)15/h2-3,6-7,11-12H,4-5,8-10H2,1H3
InChIKeyKCFOFHRUMBKCPO-UHFFFAOYSA-N
XLogP2.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 78959724) is 2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CC1CN2CCCC2CN1S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is KCFOFHRUMBKCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-11-9-16-8-4-5-12(16)10-17(11)20(18,19)14-7-3-2-6-13(14)15/h2-3,6-7,11-12H,4-5,8-10H2,1H3.
What are the key properties of 2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 359.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 78959724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).