[4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate

C20H22ClNO3S — CID 118022081

IUPAC[4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate
SMILESCC(=C1CCN(OS(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO3S/c1-15-3-9-20(10-4-15)26(23,24)25-22-13-11-18(12-14-22)16(2)17-5-7-19(21)8-6-17/h3-10H,11-14H2,1-2H3
InChIKeyVFGFIBUSCULAGN-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.84
Rot. Bonds4

About [4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate

[4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate (PubChem CID 118022081) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is [4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate
PubChem CID118022081
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name[4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate
SMILESCC(=C1CCN(OS(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClNO3S/c1-15-3-9-20(10-4-15)26(23,24)25-22-13-11-18(12-14-22)16(2)17-5-7-19(21)8-6-17/h3-10H,11-14H2,1-2H3
InChIKeyVFGFIBUSCULAGN-UHFFFAOYSA-N
XLogP4.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-oxopiperidin-1-yl) 4-methylbenzenesulfonate
CID 87566244
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 67168519
4-[1-(4-chlorophenyl)ethylidene]piperidine
CID 86704303
[(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate
CID 5475646
(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 20510480
N-[1-(4-chlorophenyl)ethylidene]-4-methylbenzenesulfonamide
CID 74345526
1-[(E)-2-chloro-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylbenzene
CID 141461209
4-[(E)-2-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylethenyl]morpholine
CID 13119946
ethyl (Z)-3-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122220841
[1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 12002946
1-[1-(4-chlorophenyl)ethenylsulfonyl]-4-methylbenzene
CID 138974047

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate (CID 118022081) is [4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate is CC(=C1CCN(OS(=O)(=O)c2ccc(C)cc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate?
The InChIKey is VFGFIBUSCULAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-15-3-9-20(10-4-15)26(23,24)25-22-13-11-18(12-14-22)16(2)17-5-7-19(21)8-6-17/h3-10H,11-14H2,1-2H3.
What are the key properties of [4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate?
[4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate has a molecular weight of 391.92 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-chlorophenyl)ethylidene]piperidin-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118022081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).