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

C14H20N2O2S — CID 6470799

IUPAC2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1
InChIInChI=1S/C14H20N2O2S/c1-12-4-6-14(7-5-12)19(17,18)16-10-9-15-8-2-3-13(15)11-16/h4-7,13H,2-3,8-11H2,1H3
InChIKeyKTVIWFIEOVGCHN-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.46
Rot. Bonds2

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

2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 6470799) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID6470799
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1
InChIInChI=1S/C14H20N2O2S/c1-12-4-6-14(7-5-12)19(17,18)16-10-9-15-8-2-3-13(15)11-16/h4-7,13H,2-3,8-11H2,1H3
InChIKeyKTVIWFIEOVGCHN-UHFFFAOYSA-N
XLogP1.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 6470799) is 2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cc1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is KTVIWFIEOVGCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-12-4-6-14(7-5-12)19(17,18)16-10-9-15-8-2-3-13(15)11-16/h4-7,13H,2-3,8-11H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 280.39 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 6470799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).