ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate

C26H30N2O5S — CID 16825260

IUPACethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(OC)cc23)CC1
InChIInChI=1S/C26H30N2O5S/c1-5-33-26(29)19-10-12-28(13-11-19)25-22-15-20(32-4)7-9-23(22)27-16-24(25)34(30,31)21-8-6-17(2)18(3)14-21/h6-9,14-16,19H,5,10-13H2,1-4H3
InChIKeyUFHGILZWIXQDOQ-UHFFFAOYSA-N
MW482.60 g/mol
LogP4.47
Rot. Bonds6

About ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate

ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate (PubChem CID 16825260) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate
PubChem CID16825260
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Nameethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(OC)cc23)CC1
InChIInChI=1S/C26H30N2O5S/c1-5-33-26(29)19-10-12-28(13-11-19)25-22-15-20(32-4)7-9-23(22)27-16-24(25)34(30,31)21-8-6-17(2)18(3)14-21/h6-9,14-16,19H,5,10-13H2,1-4H3
InChIKeyUFHGILZWIXQDOQ-UHFFFAOYSA-N
XLogP4.47
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3R)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate
CID 30437598
ethyl (3S)-1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-3-carboxylate
CID 30437603
ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate
CID 18559744
3-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylpiperazin-1-yl)-6-methoxyquinoline
CID 16807335
ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 28902423
6-methoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 18559573
6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 7184120
4-chloro-3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinoline
CID 56923475
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)quinoline
CID 18559858
ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate
CID 18590206
ethyl 1-(6-methoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
CID 2852074
3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline
CID 16807334

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate (CID 16825260) is ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(OC)cc23)CC1.
What is the InChIKey of ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate?
The InChIKey is UFHGILZWIXQDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-5-33-26(29)19-10-12-28(13-11-19)25-22-15-20(32-4)7-9-23(22)27-16-24(25)34(30,31)21-8-6-17(2)18(3)14-21/h6-9,14-16,19H,5,10-13H2,1-4H3.
What are the key properties of ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate?
ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 16825260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).