2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride

C19H23ClN2O4S — CID 118263145

IUPAC2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
SMILESCOCCOc1ccc([C@@H](C)N2CCc3ccc(S(=O)(=O)Cl)cc3C2)cn1
InChIInChI=1S/C19H23ClN2O4S/c1-14(16-4-6-19(21-12-16)26-10-9-25-2)22-8-7-15-3-5-18(27(20,23)24)11-17(15)13-22/h3-6,11-12,14H,7-10,13H2,1-2H3/t14-/m1/s1
InChIKeyBGZQEYOUNXVFTO-CQSZACIVSA-N
MW410.92 g/mol
LogP3.15
Rot. Bonds7

About 2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride

2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride (PubChem CID 118263145) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is 2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride.

Molecular Properties

Compound Name2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
PubChem CID118263145
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC Name2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride
SMILESCOCCOc1ccc([C@@H](C)N2CCc3ccc(S(=O)(=O)Cl)cc3C2)cn1
InChIInChI=1S/C19H23ClN2O4S/c1-14(16-4-6-19(21-12-16)26-10-9-25-2)22-8-7-15-3-5-18(27(20,23)24)11-17(15)13-22/h3-6,11-12,14H,7-10,13H2,1-2H3/t14-/m1/s1
InChIKeyBGZQEYOUNXVFTO-CQSZACIVSA-N
XLogP3.15
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
The IUPAC name of 2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride (CID 118263145) is 2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride.
What is the SMILES notation for 2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
The canonical SMILES for 2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride is COCCOc1ccc([C@@H](C)N2CCc3ccc(S(=O)(=O)Cl)cc3C2)cn1.
What is the InChIKey of 2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
The InChIKey is BGZQEYOUNXVFTO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23ClN2O4S/c1-14(16-4-6-19(21-12-16)26-10-9-25-2)22-8-7-15-3-5-18(27(20,23)24)11-17(15)13-22/h3-6,11-12,14H,7-10,13H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride?
2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride has a molecular weight of 410.92 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[6-(2-methoxyethoxy)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonyl chloride is sourced from PubChem (CID 118263145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).