3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

C21H21ClN2O2S — CID 7709891

IUPAC3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=CN1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2S/c22-19-6-8-20(9-7-19)27(25,26)21(15-23)16-24-12-10-18(11-13-24)14-17-4-2-1-3-5-17/h1-9,16,18H,10-14H2
InChIKeyCTHKVGGEYRHYBV-UHFFFAOYSA-N
MW400.93 g/mol
LogP4.43
Rot. Bonds5

About 3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile

3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 7709891) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
PubChem CID7709891
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=CN1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2S/c22-19-6-8-20(9-7-19)27(25,26)21(15-23)16-24-12-10-18(11-13-24)14-17-4-2-1-3-5-17/h1-9,16,18H,10-14H2
InChIKeyCTHKVGGEYRHYBV-UHFFFAOYSA-N
XLogP4.43
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfonyl-3-(4-methylpiperidin-1-yl)prop-2-enenitrile
CID 7711333
(Z)-3-(4-benzylpiperidin-1-yl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860707
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839559
(E)-3-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 7009271
2-[3-(4-benzylpiperidin-1-yl)-3-(4-chlorophenyl)prop-2-enylidene]propanedinitrile
CID 4148712
(Z)-3-(4-benzylpiperidin-1-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843608
3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844353
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825057
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(4-chlorophenyl)benzenesulfonamide
CID 162364662
2-[4-(4-benzylpiperidin-1-yl)sulfonylanilino]-1-(4-chlorophenyl)ethanone
CID 110825251
(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 7711746

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile (CID 7709891) is 3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is N#CC(=CN1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is CTHKVGGEYRHYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c22-19-6-8-20(9-7-19)27(25,26)21(15-23)16-24-12-10-18(11-13-24)14-17-4-2-1-3-5-17/h1-9,16,18H,10-14H2.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile?
3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 400.93 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 7709891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).