ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate

C24H26N2O4S — CID 20882593

IUPACethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccccc23)C1
InChIInChI=1S/C24H26N2O4S/c1-3-30-24(27)18-7-6-14-26(16-18)23-20-8-4-5-9-21(20)25-15-22(23)31(28,29)19-12-10-17(2)11-13-19/h4-5,8-13,15,18H,3,6-7,14,16H2,1-2H3
InChIKeyRQSPBGFRMDRUPE-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.16
Rot. Bonds5

About ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate

ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate (PubChem CID 20882593) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
PubChem CID20882593
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Nameethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccccc23)C1
InChIInChI=1S/C24H26N2O4S/c1-3-30-24(27)18-7-6-14-26(16-18)23-20-8-4-5-9-21(20)25-15-22(23)31(28,29)19-12-10-17(2)11-13-19/h4-5,8-13,15,18H,3,6-7,14,16H2,1-2H3
InChIKeyRQSPBGFRMDRUPE-UHFFFAOYSA-N
XLogP4.16
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate
CID 18590206
ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 28902423
ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-ethoxyquinolin-4-yl]piperidine-3-carboxylate
CID 18559744
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-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655
ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 92899200
ethyl 1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 50840466
ethyl 4-[3-[(5-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]quinoline-3-carboxylate
CID 133277758
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate (CID 20882593) is ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccccc23)C1.
What is the InChIKey of ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate?
The InChIKey is RQSPBGFRMDRUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-3-30-24(27)18-7-6-14-26(16-18)23-20-8-4-5-9-21(20)25-15-22(23)31(28,29)19-12-10-17(2)11-13-19/h4-5,8-13,15,18H,3,6-7,14,16H2,1-2H3.
What are the key properties of ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate?
ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 20882593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).