3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline

C25H31N3O2S — CID 16807334

IUPAC3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline
SMILESCCc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCN(CC)CC3)c2c1
InChIInChI=1S/C25H31N3O2S/c1-5-20-8-10-23-22(16-20)25(28-13-11-27(6-2)12-14-28)24(17-26-23)31(29,30)21-9-7-18(3)19(4)15-21/h7-10,15-17H,5-6,11-14H2,1-4H3
InChIKeyWOXMPGREKMIGKT-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.39
Rot. Bonds5

About 3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline

3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline (PubChem CID 16807334) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline
PubChem CID16807334
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline
SMILESCCc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCN(CC)CC3)c2c1
InChIInChI=1S/C25H31N3O2S/c1-5-20-8-10-23-22(16-20)25(28-13-11-27(6-2)12-14-28)24(17-26-23)31(29,30)21-9-7-18(3)19(4)15-21/h7-10,15-17H,5-6,11-14H2,1-4H3
InChIKeyWOXMPGREKMIGKT-UHFFFAOYSA-N
XLogP4.39
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Gsk-215083 C-11
CID 11696674
8-(3-(2-Fluoro-2-(methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10145470
CID 10172764
CID 10172764
8-(3-(2-(Cyclopropylsulfonyl)-2-fluoro-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10211390
8-(3-(2-(Methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10232061
8-(3''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10254542
(E)-6-isopropyl-8-(3-(2-(5-methylpyridin-2-yl)-2-(4-(methylsulfonyl)phenyl)vinyl)phenyl)quinoline
CID 10301548
8-(4''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10390387
3-Ethyl-4-(3''-(methylsulfonyl)biphenyl-3-yl)-8-(trifluoromethyl)quinoline
CID 46887799
4-(3''-(Methylsulfonyl)biphenyl-3-yl)-3-propyl-8-(trifluoromethyl)quinoline
CID 46887800
8-(1-Methylpiperidin-4-yl)-3-(pyridin-2-ylsulfonyl)quinoline
CID 72549033
TGFbetaRI-IN-3
CID 162640856

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline (CID 16807334) is 3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline is CCc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCN(CC)CC3)c2c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline?
The InChIKey is WOXMPGREKMIGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-5-20-8-10-23-22(16-20)25(28-13-11-27(6-2)12-14-28)24(17-26-23)31(29,30)21-9-7-18(3)19(4)15-21/h7-10,15-17H,5-6,11-14H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline?
3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline has a molecular weight of 437.61 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline is sourced from PubChem (CID 16807334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).