7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline

C15H11Cl2F3N2O2S — CID 166317926

IUPAC7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(C(F)(F)F)cn1)N1CCc2ccc(Cl)c(Cl)c2C1
InChIInChI=1S/C15H11Cl2F3N2O2S/c16-12-3-1-9-5-6-22(8-11(9)14(12)17)25(23,24)13-4-2-10(7-21-13)15(18,19)20/h1-4,7H,5-6,8H2
InChIKeyLERIXOMUQDHKLX-UHFFFAOYSA-N
MW411.23 g/mol
LogP4.15
Rot. Bonds2

About 7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline

7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 166317926) has the molecular formula C15H11Cl2F3N2O2S and a molecular weight of 411.23 g/mol. Its IUPAC name is 7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID166317926
Molecular FormulaC15H11Cl2F3N2O2S
Molecular Weight411.23 g/mol
Exact Mass409.99
IUPAC Name7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(C(F)(F)F)cn1)N1CCc2ccc(Cl)c(Cl)c2C1
InChIInChI=1S/C15H11Cl2F3N2O2S/c16-12-3-1-9-5-6-22(8-11(9)14(12)17)25(23,24)13-4-2-10(7-21-13)15(18,19)20/h1-4,7H,5-6,8H2
InChIKeyLERIXOMUQDHKLX-UHFFFAOYSA-N
XLogP4.15
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,4,7-dioxazonane
CID 166283904
1-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrrolidin-2-one
CID 167979359
8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decane
CID 166281994
2-[3-(4-fluorophenyl)-3-methylazetidin-1-yl]sulfonyl-5-(trifluoromethyl)pyridine
CID 166317932
3-methyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 167897899
2-[(2,6-dichlorophenyl)methylsulfonyl]-5-(trifluoromethyl)pyridine
CID 2744963
5-chloro-2-(3-methylidenepyrrolidin-1-yl)sulfonylpyridine
CID 156567055
6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621156
N-[6-chloro-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585776
5-(trifluoromethyl)pyridine-2-sulfonic acid;hydrochloride
CID 174615079
1-(4-chloro-1-oxidopyridin-1-ium-2-yl)-1'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 54577781
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline (CID 166317926) is 7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1ccc(C(F)(F)F)cn1)N1CCc2ccc(Cl)c(Cl)c2C1.
What is the InChIKey of 7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is LERIXOMUQDHKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N2O2S/c16-12-3-1-9-5-6-22(8-11(9)14(12)17)25(23,24)13-4-2-10(7-21-13)15(18,19)20/h1-4,7H,5-6,8H2.
What are the key properties of 7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline?
7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 411.23 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 166317926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).