ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate

C17H25NO4S — CID 7299644

IUPACethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1
InChIInChI=1S/C17H25NO4S/c1-5-22-17(19)15-7-6-8-18(11-15)23(20,21)16-13(3)9-12(2)10-14(16)4/h9-10,15H,5-8,11H2,1-4H3/t15-/m0/s1
InChIKeyDKKPRIPSBUXIAV-HNNXBMFYSA-N
MW339.46 g/mol
LogP2.58
Rot. Bonds4

About ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate

ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 7299644) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID7299644
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nameethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1
InChIInChI=1S/C17H25NO4S/c1-5-22-17(19)15-7-6-8-18(11-15)23(20,21)16-13(3)9-12(2)10-14(16)4/h9-10,15H,5-8,11H2,1-4H3/t15-/m0/s1
InChIKeyDKKPRIPSBUXIAV-HNNXBMFYSA-N
XLogP2.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate
CID 92977544
N-propyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 3518998
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 3905235
ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 103100561
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
N-cyclopentyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 3152152
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 2812656

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate (CID 7299644) is ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1.
What is the InChIKey of ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is DKKPRIPSBUXIAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-5-22-17(19)15-7-6-8-18(11-15)23(20,21)16-13(3)9-12(2)10-14(16)4/h9-10,15H,5-8,11H2,1-4H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 7299644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).