2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C14H21ClN2O2S2 — CID 79919131

IUPAC2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCc1sc(CCl)cc1S(=O)(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C14H21ClN2O2S2/c1-11-14(8-13(9-15)20-11)21(18,19)17-7-6-16-5-3-2-4-12(16)10-17/h8,12H,2-7,9-10H2,1H3
InChIKeyWQPFPSUDSXWFCQ-UHFFFAOYSA-N
MW348.92 g/mol
LogP2.65
Rot. Bonds3

About 2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 79919131) has the molecular formula C14H21ClN2O2S2 and a molecular weight of 348.92 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID79919131
Molecular FormulaC14H21ClN2O2S2
Molecular Weight348.92 g/mol
Exact Mass348.07
IUPAC Name2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCc1sc(CCl)cc1S(=O)(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C14H21ClN2O2S2/c1-11-14(8-13(9-15)20-11)21(18,19)17-7-6-16-5-3-2-4-12(16)10-17/h8,12H,2-7,9-10H2,1H3
InChIKeyWQPFPSUDSXWFCQ-UHFFFAOYSA-N
XLogP2.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920402
2-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79936333
1-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-4-propan-2-ylpiperidine
CID 103504222
2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79937168
2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 61073342
[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine
CID 79925096
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-sulfonyl chloride
CID 115649520
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline
CID 61104944
3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
CID 129425371
[4-(3-methoxypiperidin-1-yl)sulfonyl-5-methylthiophen-2-yl]methanol
CID 102970827
(9aS)-2-(4-methyl-3-nitrophenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124741828
2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920179

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 79919131) is 2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is Cc1sc(CCl)cc1S(=O)(=O)N1CCN2CCCCC2C1.
What is the InChIKey of 2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is WQPFPSUDSXWFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S2/c1-11-14(8-13(9-15)20-11)21(18,19)17-7-6-16-5-3-2-4-12(16)10-17/h8,12H,2-7,9-10H2,1H3.
What are the key properties of 2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 348.92 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 79919131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).