1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline

C17H19NO3S — CID 175846511

IUPAC1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESCS(=O)(=O)c1ccc(COC2NCCc3ccccc32)cc1
InChIInChI=1S/C17H19NO3S/c1-22(19,20)15-8-6-13(7-9-15)12-21-17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-18H,10-12H2,1H3
InChIKeySZIKKDKWHGHWNA-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.45
Rot. Bonds4

About 1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline

1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 175846511) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
PubChem CID175846511
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
SMILESCS(=O)(=O)c1ccc(COC2NCCc3ccccc32)cc1
InChIInChI=1S/C17H19NO3S/c1-22(19,20)15-8-6-13(7-9-15)12-21-17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-18H,10-12H2,1H3
InChIKeySZIKKDKWHGHWNA-UHFFFAOYSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline (CID 175846511) is 1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline is CS(=O)(=O)c1ccc(COC2NCCc3ccccc32)cc1.
What is the InChIKey of 1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is SZIKKDKWHGHWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-22(19,20)15-8-6-13(7-9-15)12-21-17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-18H,10-12H2,1H3.
What are the key properties of 1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline?
1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 317.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonylphenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 175846511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).