ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C18H27NO5S — CID 39116381

IUPACethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(OCC)c(C)cc2C)CC1
InChIInChI=1S/C18H27NO5S/c1-5-23-16-12-17(14(4)11-13(16)3)25(21,22)19-9-7-15(8-10-19)18(20)24-6-2/h11-12,15H,5-10H2,1-4H3
InChIKeyVRLVFTLKGLYLAN-UHFFFAOYSA-N
MW369.48 g/mol
LogP2.67
Rot. Bonds6

About ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 39116381) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID39116381
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Nameethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(OCC)c(C)cc2C)CC1
InChIInChI=1S/C18H27NO5S/c1-5-23-16-12-17(14(4)11-13(16)3)25(21,22)19-9-7-15(8-10-19)18(20)24-6-2/h11-12,15H,5-10H2,1-4H3
InChIKeyVRLVFTLKGLYLAN-UHFFFAOYSA-N
XLogP2.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367
ethyl 1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 35291596
1-(2-ethoxy-4,5-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 15944020
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
1-(5-ethoxy-2,4-dimethylphenyl)sulfonyl-2-ethylpiperidine
CID 66486193
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2378712
1-(2,5-diethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6460171
ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 142526639

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 39116381) is ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cc(OCC)c(C)cc2C)CC1.
What is the InChIKey of ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is VRLVFTLKGLYLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-5-23-16-12-17(14(4)11-13(16)3)25(21,22)19-9-7-15(8-10-19)18(20)24-6-2/h11-12,15H,5-10H2,1-4H3.
What are the key properties of ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 369.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 39116381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).