ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate

C23H34F2N2O6S — CID 159445983

IUPACethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(S(=O)(=O)c2ccc(C)cc2)CC1.CCOC(=O)C1(F)CCNCC1
InChIInChI=1S/C15H20FNO4S.C8H14FNO2/c1-3-21-14(18)15(16)8-10-17(11-9-15)22(19,20)13-6-4-12(2)5-7-13;1-2-12-7(11)8(9)3-5-10-6-4-8/h4-7H,3,8-11H2,1-2H3;10H,2-6H2,1H3
InChIKeyLSTPRMTVVORTAX-UHFFFAOYSA-N
MW504.60 g/mol
LogP2.69
Rot. Bonds6

About ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate

ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate (PubChem CID 159445983) has the molecular formula C23H34F2N2O6S and a molecular weight of 504.60 g/mol. Its IUPAC name is ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate
PubChem CID159445983
Molecular FormulaC23H34F2N2O6S
Molecular Weight504.60 g/mol
Exact Mass504.21
IUPAC Nameethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(S(=O)(=O)c2ccc(C)cc2)CC1.CCOC(=O)C1(F)CCNCC1
InChIInChI=1S/C15H20FNO4S.C8H14FNO2/c1-3-21-14(18)15(16)8-10-17(11-9-15)22(19,20)13-6-4-12(2)5-7-13;1-2-12-7(11)8(9)3-5-10-6-4-8/h4-7H,3,8-11H2,1-2H3;10H,2-6H2,1H3
InChIKeyLSTPRMTVVORTAX-UHFFFAOYSA-N
XLogP2.69
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
CID 118432206
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CID 120718665
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
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4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate
CID 126855619
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401627
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate
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2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate?
The IUPAC name of ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate (CID 159445983) is ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate is CCOC(=O)C1(F)CCN(S(=O)(=O)c2ccc(C)cc2)CC1.CCOC(=O)C1(F)CCNCC1.
What is the InChIKey of ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate?
The InChIKey is LSTPRMTVVORTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S.C8H14FNO2/c1-3-21-14(18)15(16)8-10-17(11-9-15)22(19,20)13-6-4-12(2)5-7-13;1-2-12-7(11)8(9)3-5-10-6-4-8/h4-7H,3,8-11H2,1-2H3;10H,2-6H2,1H3.
What are the key properties of ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate?
ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate has a molecular weight of 504.60 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate;ethyl 4-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 159445983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).