N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine

C14H23N3O2S2 — CID 79936070

IUPACN-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sccc1S(=O)(=O)N1CCN2CCCC2C1
InChIInChI=1S/C14H23N3O2S2/c1-2-15-10-13-14(5-9-20-13)21(18,19)17-8-7-16-6-3-4-12(16)11-17/h5,9,12,15H,2-4,6-8,10-11H2,1H3
InChIKeyNSALPYJKWDQWRY-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.33
Rot. Bonds5

About N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine

N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 79936070) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
PubChem CID79936070
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC NameN-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sccc1S(=O)(=O)N1CCN2CCCC2C1
InChIInChI=1S/C14H23N3O2S2/c1-2-15-10-13-14(5-9-20-13)21(18,19)17-8-7-16-6-3-4-12(16)11-17/h5,9,12,15H,2-4,6-8,10-11H2,1H3
InChIKeyNSALPYJKWDQWRY-UHFFFAOYSA-N
XLogP1.33
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine (CID 79936070) is N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine is CCNCc1sccc1S(=O)(=O)N1CCN2CCCC2C1.
What is the InChIKey of N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is NSALPYJKWDQWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-2-15-10-13-14(5-9-20-13)21(18,19)17-8-7-16-6-3-4-12(16)11-17/h5,9,12,15H,2-4,6-8,10-11H2,1H3.
What are the key properties of N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine?
N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 329.49 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 79936070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).