1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline

C26H27F2NO3S — CID 142470239

IUPAC1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline
SMILESCOc1ccc(F)c(CCC2CCc3ccc(F)cc3N2S(=O)(=O)c2ccc(C)cc2C)c1
InChIInChI=1S/C26H27F2NO3S/c1-17-4-13-26(18(2)14-17)33(30,31)29-22(9-6-19-5-8-21(27)16-25(19)29)10-7-20-15-23(32-3)11-12-24(20)28/h4-5,8,11-16,22H,6-7,9-10H2,1-3H3
InChIKeyXQYZGFBNFUAWAZ-UHFFFAOYSA-N
MW471.57 g/mol
LogP5.73
Rot. Bonds6

About 1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline

1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline (PubChem CID 142470239) has the molecular formula C26H27F2NO3S and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline
PubChem CID142470239
Molecular FormulaC26H27F2NO3S
Molecular Weight471.57 g/mol
Exact Mass471.17
IUPAC Name1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline
SMILESCOc1ccc(F)c(CCC2CCc3ccc(F)cc3N2S(=O)(=O)c2ccc(C)cc2C)c1
InChIInChI=1S/C26H27F2NO3S/c1-17-4-13-26(18(2)14-17)33(30,31)29-22(9-6-19-5-8-21(27)16-25(19)29)10-7-20-15-23(32-3)11-12-24(20)28/h4-5,8,11-16,22H,6-7,9-10H2,1-3H3
InChIKeyXQYZGFBNFUAWAZ-UHFFFAOYSA-N
XLogP5.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline (CID 142470239) is 1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline is COc1ccc(F)c(CCC2CCc3ccc(F)cc3N2S(=O)(=O)c2ccc(C)cc2C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline?
The InChIKey is XQYZGFBNFUAWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO3S/c1-17-4-13-26(18(2)14-17)33(30,31)29-22(9-6-19-5-8-21(27)16-25(19)29)10-7-20-15-23(32-3)11-12-24(20)28/h4-5,8,11-16,22H,6-7,9-10H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline?
1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline has a molecular weight of 471.57 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonyl-7-fluoro-2-[2-(2-fluoro-5-methoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 142470239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).