[2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate

C20H21NO4S — CID 101154349

IUPAC[2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
SMILESC=C1C(OC(=O)c2ccccc2)CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO4S/c1-15-10-12-18(13-11-15)26(23,24)21-14-6-9-19(16(21)2)25-20(22)17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,2,6,9,14H2,1H3
InChIKeyZUVMPZHHSZPIIV-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.52
Rot. Bonds4

About [2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate

[2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate (PubChem CID 101154349) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate.

Molecular Properties

Compound Name[2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
PubChem CID101154349
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name[2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
SMILESC=C1C(OC(=O)c2ccccc2)CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO4S/c1-15-10-12-18(13-11-15)26(23,24)21-14-6-9-19(16(21)2)25-20(22)17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,2,6,9,14H2,1H3
InChIKeyZUVMPZHHSZPIIV-UHFFFAOYSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2404125
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid
CID 11175806
tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
CID 132517243
(2-oxooxolan-3-yl) 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3961029
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
[(2R,3R,4R,5R)-4,5-dihydroxy-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
CID 15343427
(R)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethanol
CID 11659970
2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid
CID 102041556
(2-oxocycloheptyl) benzoate
CID 12723134
dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate
CID 11246735

Frequently Asked Questions

What is the IUPAC name of [2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate?
The IUPAC name of [2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate (CID 101154349) is [2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate.
What is the SMILES notation for [2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate?
The canonical SMILES for [2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate is C=C1C(OC(=O)c2ccccc2)CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate?
The InChIKey is ZUVMPZHHSZPIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-15-10-12-18(13-11-15)26(23,24)21-14-6-9-19(16(21)2)25-20(22)17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,2,6,9,14H2,1H3.
What are the key properties of [2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate?
[2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate has a molecular weight of 371.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate is sourced from PubChem (CID 101154349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).