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

C17H19NO2S — CID 4067853

IUPAC2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C17H19NO2S/c1-13-7-8-17(11-14(13)2)21(19,20)18-10-9-15-5-3-4-6-16(15)12-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyKKTPCHHUTQCTMD-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.05
Rot. Bonds2

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

2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 4067853) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID4067853
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C17H19NO2S/c1-13-7-8-17(11-14(13)2)21(19,20)18-10-9-15-5-3-4-6-16(15)12-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyKKTPCHHUTQCTMD-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 4067853) is 2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KKTPCHHUTQCTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13-7-8-17(11-14(13)2)21(19,20)18-10-9-15-5-3-4-6-16(15)12-18/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 301.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 4067853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).