ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate

C26H30N2O6S — CID 28902423

IUPACethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccc(OC)cc3)cnc3ccc(OCC)cc23)C1
InChIInChI=1S/C26H30N2O6S/c1-4-33-20-10-13-23-22(15-20)25(28-14-6-7-18(17-28)26(29)34-5-2)24(16-27-23)35(30,31)21-11-8-19(32-3)9-12-21/h8-13,15-16,18H,4-7,14,17H2,1-3H3/t18-/m0/s1
InChIKeyJQGMBNWBNPIHEV-SFHVURJKSA-N
MW498.60 g/mol
LogP4.25
Rot. Bonds8

About ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate

ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate (PubChem CID 28902423) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
PubChem CID28902423
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Nameethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccc(OC)cc3)cnc3ccc(OCC)cc23)C1
InChIInChI=1S/C26H30N2O6S/c1-4-33-20-10-13-23-22(15-20)25(28-14-6-7-18(17-28)26(29)34-5-2)24(16-27-23)35(30,31)21-11-8-19(32-3)9-12-21/h8-13,15-16,18H,4-7,14,17H2,1-3H3/t18-/m0/s1
InChIKeyJQGMBNWBNPIHEV-SFHVURJKSA-N
XLogP4.25
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 20882593
ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate
CID 16825260
6-methoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 18559573
ethyl 1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 50840466
ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 92899200
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655
6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 7184120

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate (CID 28902423) is ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccc(OC)cc3)cnc3ccc(OCC)cc23)C1.
What is the InChIKey of ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate?
The InChIKey is JQGMBNWBNPIHEV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-4-33-20-10-13-23-22(15-20)25(28-14-6-7-18(17-28)26(29)34-5-2)24(16-27-23)35(30,31)21-11-8-19(32-3)9-12-21/h8-13,15-16,18H,4-7,14,17H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 28902423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).