ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate

C26H30N2O4S — CID 18590206

IUPACethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(S(=O)(=O)c3ccc(CC)cc3)cnc3ccc(C)cc23)C1
InChIInChI=1S/C26H30N2O4S/c1-4-19-9-11-21(12-10-19)33(30,31)24-16-27-23-13-8-18(3)15-22(23)25(24)28-14-6-7-20(17-28)26(29)32-5-2/h8-13,15-16,20H,4-7,14,17H2,1-3H3
InChIKeyGXDHZKNYEWTVDN-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.72
Rot. Bonds6

About ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate

ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate (PubChem CID 18590206) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate
PubChem CID18590206
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Nameethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(S(=O)(=O)c3ccc(CC)cc3)cnc3ccc(C)cc23)C1
InChIInChI=1S/C26H30N2O4S/c1-4-19-9-11-21(12-10-19)33(30,31)24-16-27-23-13-8-18(3)15-22(23)25(24)28-14-6-7-20(17-28)26(29)32-5-2/h8-13,15-16,20H,4-7,14,17H2,1-3H3
InChIKeyGXDHZKNYEWTVDN-UHFFFAOYSA-N
XLogP4.72
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-(4-methylphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 20882593
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
N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine
CID 158372333
4-[6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-yl]morpholine
CID 20882596
ethyl 1-[3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinolin-4-yl]piperidine-4-carboxylate
CID 16825260
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)quinoline
CID 18559858
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate (CID 18590206) is ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(S(=O)(=O)c3ccc(CC)cc3)cnc3ccc(C)cc23)C1.
What is the InChIKey of ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate?
The InChIKey is GXDHZKNYEWTVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-4-19-9-11-21(12-10-19)33(30,31)24-16-27-23-13-8-18(3)15-22(23)25(24)28-14-6-7-20(17-28)26(29)32-5-2/h8-13,15-16,20H,4-7,14,17H2,1-3H3.
What are the key properties of ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate?
ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate has a molecular weight of 466.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 18590206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).