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

C18H21NO2S — CID 898460

IUPAC2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2)c(C)c1C
InChIInChI=1S/C18H21NO2S/c1-13-8-9-18(15(3)14(13)2)22(20,21)19-11-10-16-6-4-5-7-17(16)12-19/h4-9H,10-12H2,1-3H3
InChIKeyCJUDPEXHLZOTLC-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.36
Rot. Bonds2

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

2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 898460) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID898460
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3ccccc3C2)c(C)c1C
InChIInChI=1S/C18H21NO2S/c1-13-8-9-18(15(3)14(13)2)22(20,21)19-11-10-16-6-4-5-7-17(16)12-19/h4-9H,10-12H2,1-3H3
InChIKeyCJUDPEXHLZOTLC-UHFFFAOYSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethoxy-2,3-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 4914550
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylaniline
CID 28511921
2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 35288166
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
CID 43452422
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 2059852
2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 79926732
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
CID 43256206
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one
CID 20931245
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methylthiophen-2-yl]methanamine
CID 102751045
1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium
CID 6980440
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069044

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 898460) is 2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)c(C)c1C.
What is the InChIKey of 2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CJUDPEXHLZOTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-13-8-9-18(15(3)14(13)2)22(20,21)19-11-10-16-6-4-5-7-17(16)12-19/h4-9H,10-12H2,1-3H3.
What are the key properties of 2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 315.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 898460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).