methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate

C16H21NO6S2 — CID 71809170

IUPACmethyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C16H21NO6S2/c1-23-16(18)13-24(19,20)15-7-10-17(11-8-15)25(21,22)12-9-14-5-3-2-4-6-14/h2-6,9,12,15H,7-8,10-11,13H2,1H3/b12-9+
InChIKeyBYWGGTCYPRJSPZ-FMIVXFBMSA-N
MW387.48 g/mol
LogP1.04
Rot. Bonds6

About methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate

methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate (PubChem CID 71809170) has the molecular formula C16H21NO6S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate
PubChem CID71809170
Molecular FormulaC16H21NO6S2
Molecular Weight387.48 g/mol
Exact Mass387.08
IUPAC Namemethyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C16H21NO6S2/c1-23-16(18)13-24(19,20)15-7-10-17(11-8-15)25(21,22)12-9-14-5-3-2-4-6-14/h2-6,9,12,15H,7-8,10-11,13H2,1H3/b12-9+
InChIKeyBYWGGTCYPRJSPZ-FMIVXFBMSA-N
XLogP1.04
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Benzylsulfonyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 1094083
Methyl 1-(benzylsulfonyl)piperidine-4-carboxylate
CID 646167
Ethyl 1-benzylsulfonylpiperidine-4-carboxylate
CID 772060
1-(3-Phenylmethanesulfonyl-propionyl)-piperidine-4-carboxylic acid ethyl ester
CID 2975022
1-[3-(Benzylsulfonyl)propanoyl]-3-methylpiperidine
CID 2975730
1-((3-Fluorobenzyl)sulfonyl)-4-(methylsulfonyl)piperidine
CID 71805709
3-(Benzylsulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 16475175
Methyl 2-((1-((3-(trifluoromethyl)benzyl)sulfonyl)pyrrolidin-3-yl)thio)acetate
CID 86264316
Methyl 2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-1-yl]sulfonylacetate
CID 18723295
1-(Tert-butoxycarbonyl)-4-(2-fluorobenzylsulfonyl)piperidine
CID 22248153
Tert-butyl 4-[(4-fluorophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 160341787
Tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate
CID 174447114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate?
The IUPAC name of methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate (CID 71809170) is methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate is COC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate?
The InChIKey is BYWGGTCYPRJSPZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H21NO6S2/c1-23-16(18)13-24(19,20)15-7-10-17(11-8-15)25(21,22)12-9-14-5-3-2-4-6-14/h2-6,9,12,15H,7-8,10-11,13H2,1H3/b12-9+.
What are the key properties of methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate?
methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate has a molecular weight of 387.48 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]sulfonylacetate is sourced from PubChem (CID 71809170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).