2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride

C17H20ClN3O3S — CID 118262886

IUPAC2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
SMILESCCOc1cnc([C@@H](C)N2CCc3ccc(S(=O)(=O)Cl)cc3C2)cn1
InChIInChI=1S/C17H20ClN3O3S/c1-3-24-17-10-19-16(9-20-17)12(2)21-7-6-13-4-5-15(25(18,22)23)8-14(13)11-21/h4-5,8-10,12H,3,6-7,11H2,1-2H3/t12-/m1/s1
InChIKeyRHCNVPDGWHLMBP-GFCCVEGCSA-N
MW381.89 g/mol
LogP2.92
Rot. Bonds5

About 2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride

2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride (PubChem CID 118262886) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride.

Molecular Properties

Compound Name2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
PubChem CID118262886
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
SMILESCCOc1cnc([C@@H](C)N2CCc3ccc(S(=O)(=O)Cl)cc3C2)cn1
InChIInChI=1S/C17H20ClN3O3S/c1-3-24-17-10-19-16(9-20-17)12(2)21-7-6-13-4-5-15(25(18,22)23)8-14(13)11-21/h4-5,8-10,12H,3,6-7,11H2,1-2H3/t12-/m1/s1
InChIKeyRHCNVPDGWHLMBP-GFCCVEGCSA-N
XLogP2.92
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
The IUPAC name of 2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride (CID 118262886) is 2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride.
What is the SMILES notation for 2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
The canonical SMILES for 2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride is CCOc1cnc([C@@H](C)N2CCc3ccc(S(=O)(=O)Cl)cc3C2)cn1.
What is the InChIKey of 2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
The InChIKey is RHCNVPDGWHLMBP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-3-24-17-10-19-16(9-20-17)12(2)21-7-6-13-4-5-15(25(18,22)23)8-14(13)11-21/h4-5,8-10,12H,3,6-7,11H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride has a molecular weight of 381.89 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(5-ethoxypyrazin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride is sourced from PubChem (CID 118262886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).