4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile

C18H24Cl2N4O2S — CID 131635827

IUPAC4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile
SMILESCC1NNC(C)C1S(=O)(=O)N1CCC(C#N)(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H24Cl2N4O2S/c1-12-17(13(2)23-22-12)27(25,26)24-7-5-18(11-21,6-8-24)10-14-3-4-15(19)9-16(14)20/h3-4,9,12-13,17,22-23H,5-8,10H2,1-2H3
InChIKeyYPSJFOTXAXUOEA-UHFFFAOYSA-N
MW431.39 g/mol
LogP2.72
Rot. Bonds4

About 4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile

4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile (PubChem CID 131635827) has the molecular formula C18H24Cl2N4O2S and a molecular weight of 431.39 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile
PubChem CID131635827
Molecular FormulaC18H24Cl2N4O2S
Molecular Weight431.39 g/mol
Exact Mass430.10
IUPAC Name4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile
SMILESCC1NNC(C)C1S(=O)(=O)N1CCC(C#N)(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H24Cl2N4O2S/c1-12-17(13(2)23-22-12)27(25,26)24-7-5-18(11-21,6-8-24)10-14-3-4-15(19)9-16(14)20/h3-4,9,12-13,17,22-23H,5-8,10H2,1-2H3
InChIKeyYPSJFOTXAXUOEA-UHFFFAOYSA-N
XLogP2.72
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-Chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine
CID 139208492
4-[(4-Chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile
CID 131635826
(2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile
CID 139208491
4-(1-(4-Chlorophenypethylidene)-1-((3,5-dimethyl-1H-pyrazol-4-yl) sulfonyl)piperidine
CID 139208493
4-(4-Chlorobenzylidene)-1-((3,5-dimethyl-1H-pyrazol-4-yl) sulfonyl)piperidine
CID 139208494

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile?
The IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile (CID 131635827) is 4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile is CC1NNC(C)C1S(=O)(=O)N1CCC(C#N)(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile?
The InChIKey is YPSJFOTXAXUOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N4O2S/c1-12-17(13(2)23-22-12)27(25,26)24-7-5-18(11-21,6-8-24)10-14-3-4-15(19)9-16(14)20/h3-4,9,12-13,17,22-23H,5-8,10H2,1-2H3.
What are the key properties of 4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile?
4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile has a molecular weight of 431.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile is sourced from PubChem (CID 131635827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).