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

C17H26N2O2S — CID 6466857

IUPAC2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1
InChIInChI=1S/C17H26N2O2S/c1-3-14(2)15-6-8-17(9-7-15)22(20,21)19-12-11-18-10-4-5-16(18)13-19/h6-9,14,16H,3-5,10-13H2,1-2H3
InChIKeyRQOHHXHILZMNLH-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.67
Rot. Bonds4

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

2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 6466857) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID6466857
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1
InChIInChI=1S/C17H26N2O2S/c1-3-14(2)15-6-8-17(9-7-15)22(20,21)19-12-11-18-10-4-5-16(18)13-19/h6-9,14,16H,3-5,10-13H2,1-2H3
InChIKeyRQOHHXHILZMNLH-UHFFFAOYSA-N
XLogP2.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

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CID 10018300
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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 6466857) is 2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCC(C)c1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is RQOHHXHILZMNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-3-14(2)15-6-8-17(9-7-15)22(20,21)19-12-11-18-10-4-5-16(18)13-19/h6-9,14,16H,3-5,10-13H2,1-2H3.
What are the key properties of 2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 322.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 6466857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).