2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C17H19NO3S — CID 753272

IUPAC2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H19NO3S/c1-2-21-16-7-9-17(10-8-16)22(19,20)18-12-11-14-5-3-4-6-15(14)13-18/h3-10H,2,11-13H2,1H3
InChIKeyOHVLCHDISHRBAZ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.83
Rot. Bonds4

About 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 753272) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID753272
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H19NO3S/c1-2-21-16-7-9-17(10-8-16)22(19,20)18-12-11-14-5-3-4-6-15(14)13-18/h3-10H,2,11-13H2,1H3
InChIKeyOHVLCHDISHRBAZ-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 753272) is 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is OHVLCHDISHRBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-2-21-16-7-9-17(10-8-16)22(19,20)18-12-11-14-5-3-4-6-15(14)13-18/h3-10H,2,11-13H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 317.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 753272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).