ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate

C26H28N2O6S — CID 55309589

IUPACethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc2c1C
InChIInChI=1S/C26H28N2O6S/c1-3-33-26(30)24-18(2)21-11-7-8-12-22(21)27-23(24)17-34-25(29)19-13-15-28(16-14-19)35(31,32)20-9-5-4-6-10-20/h4-12,19H,3,13-17H2,1-2H3
InChIKeyTWBSNZORKDIPFY-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.86
Rot. Bonds7

About ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate

ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate (PubChem CID 55309589) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
PubChem CID55309589
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Nameethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc2c1C
InChIInChI=1S/C26H28N2O6S/c1-3-33-26(30)24-18(2)21-11-7-8-12-22(21)27-23(24)17-34-25(29)19-13-15-28(16-14-19)35(31,32)20-9-5-4-6-10-20/h4-12,19H,3,13-17H2,1-2H3
InChIKeyTWBSNZORKDIPFY-UHFFFAOYSA-N
XLogP3.86
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate
CID 55392787
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
(3-methylquinoxalin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 25497624
ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate
CID 55590399
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
(3-chloro-4-methylquinolin-2-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 55367355
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8931140
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8736514
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46688863
[4-(benzenesulfonyl)piperazin-1-yl]-(2-ethyl-3-methylquinolin-4-yl)methanone
CID 55339510

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate (CID 55309589) is ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The InChIKey is TWBSNZORKDIPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-3-33-26(30)24-18(2)21-11-7-8-12-22(21)27-23(24)17-34-25(29)19-13-15-28(16-14-19)35(31,32)20-9-5-4-6-10-20/h4-12,19H,3,13-17H2,1-2H3.
What are the key properties of ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 55309589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).