2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C19H23NO2S — CID 753269

IUPAC2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(C(C)C)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H23NO2S/c1-14(2)17-9-8-15(3)19(12-17)23(21,22)20-11-10-16-6-4-5-7-18(16)13-20/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyBGYLEKQDFJZHEP-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.87
Rot. Bonds3

About 2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 753269) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID753269
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(C(C)C)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H23NO2S/c1-14(2)17-9-8-15(3)19(12-17)23(21,22)20-11-10-16-6-4-5-7-18(16)13-20/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyBGYLEKQDFJZHEP-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 753269) is 2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is BGYLEKQDFJZHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-14(2)17-9-8-15(3)19(12-17)23(21,22)20-11-10-16-6-4-5-7-18(16)13-20/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of 2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 329.47 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 753269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).