[2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate

C19H23NO4S — CID 11371876

IUPAC[2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate
SMILESCC(=O)OCC1=CCCC2=C1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C19H23NO4S/c1-14-6-8-18(9-7-14)25(22,23)20-11-10-19-16(12-20)4-3-5-17(19)13-24-15(2)21/h5-9H,3-4,10-13H2,1-2H3
InChIKeyOMPDVTHZEOOHAS-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.97
Rot. Bonds4

About [2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate

[2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate (PubChem CID 11371876) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate
PubChem CID11371876
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name[2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate
SMILESCC(=O)OCC1=CCCC2=C1CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C19H23NO4S/c1-14-6-8-18(9-7-14)25(22,23)20-11-10-19-16(12-20)4-3-5-17(19)13-24-15(2)21/h5-9H,3-4,10-13H2,1-2H3
InChIKeyOMPDVTHZEOOHAS-UHFFFAOYSA-N
XLogP2.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate?
The IUPAC name of [2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate (CID 11371876) is [2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate.
What is the SMILES notation for [2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate?
The canonical SMILES for [2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate is CC(=O)OCC1=CCCC2=C1CCN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of [2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate?
The InChIKey is OMPDVTHZEOOHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-14-6-8-18(9-7-14)25(22,23)20-11-10-19-16(12-20)4-3-5-17(19)13-24-15(2)21/h5-9H,3-4,10-13H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate?
[2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate has a molecular weight of 361.46 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-1H-isoquinolin-5-yl]methyl acetate is sourced from PubChem (CID 11371876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).