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

C27H32N2O5S — CID 18559744

IUPACethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(OCC)cc23)C1
InChIInChI=1S/C27H32N2O5S/c1-5-33-21-10-12-24-23(15-21)26(29-13-7-8-20(17-29)27(30)34-6-2)25(16-28-24)35(31,32)22-11-9-18(3)19(4)14-22/h9-12,14-16,20H,5-8,13,17H2,1-4H3
InChIKeyDCWSKGMMBWVCDY-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.86
Rot. Bonds7

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

ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate (PubChem CID 18559744) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate
PubChem CID18559744
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Nameethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(OCC)cc23)C1
InChIInChI=1S/C27H32N2O5S/c1-5-33-21-10-12-24-23(15-21)26(29-13-7-8-20(17-29)27(30)34-6-2)25(16-28-24)35(31,32)22-11-9-18(3)19(4)14-22/h9-12,14-16,20H,5-8,13,17H2,1-4H3
InChIKeyDCWSKGMMBWVCDY-UHFFFAOYSA-N
XLogP4.86
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.86
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 (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 28902423
ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate
CID 16825260
ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate
CID 18590206
ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 92899200
ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 20882593
ethyl 1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 50840466
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)quinoline
CID 18559858
3-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylpiperazin-1-yl)-6-methoxyquinoline
CID 16807335
3-(4-chlorophenyl)sulfonyl-6-ethoxy-4-(4-methylpiperazin-1-yl)quinoline
CID 16807376
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate (CID 18559744) is ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(OCC)cc23)C1.
What is the InChIKey of ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate?
The InChIKey is DCWSKGMMBWVCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-5-33-21-10-12-24-23(15-21)26(29-13-7-8-20(17-29)27(30)34-6-2)25(16-28-24)35(31,32)22-11-9-18(3)19(4)14-22/h9-12,14-16,20H,5-8,13,17H2,1-4H3.
What are the key properties of ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate?
ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 4.86, 7 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-ethoxyquinolin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 18559744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).