4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine

C17H23ClFN3O2S — CID 139208492

IUPAC4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine
SMILESCC1NNC(C)C1S(=O)(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H23ClFN3O2S/c1-11-17(12(2)21-20-11)25(23,24)22-7-5-13(6-8-22)9-14-3-4-15(18)10-16(14)19/h3-4,9-12,17,20-21H,5-8H2,1-2H3
InChIKeyQGZGBBHILMHSPJ-UHFFFAOYSA-N
MW387.91 g/mol
LogP2.54
Rot. Bonds3

About 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine

4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine (PubChem CID 139208492) has the molecular formula C17H23ClFN3O2S and a molecular weight of 387.91 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine
PubChem CID139208492
Molecular FormulaC17H23ClFN3O2S
Molecular Weight387.91 g/mol
Exact Mass387.12
IUPAC Name4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine
SMILESCC1NNC(C)C1S(=O)(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H23ClFN3O2S/c1-11-17(12(2)21-20-11)25(23,24)22-7-5-13(6-8-22)9-14-3-4-15(18)10-16(14)19/h3-4,9-12,17,20-21H,5-8H2,1-2H3
InChIKeyQGZGBBHILMHSPJ-UHFFFAOYSA-N
XLogP2.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-Chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile
CID 131635826
4-[(2,4-Dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile
CID 131635827
(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
1-(4-chlorophenyl)-N-((1-isopropylpiperidin-4-yl)methyl)methanesulfonamide
CID 16887590
1-(4-chloro-2-fluorophenyl)-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}methanesulfonamide
CID 132423775
1-(2-chloro-6-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]methanesulfonamide
CID 17616130
1-(2-chloro-6-fluorophenyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]methanesulfonamide
CID 17617410
1-(2-chloro-6-fluorophenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]methanesulfonamide
CID 17617480
N-[(4-chloro-3-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 61652885
N-(1-butylpiperidin-4-yl)-1-(3-chloro-4-fluorophenyl)methanesulfonamide
CID 71846448

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine (CID 139208492) is 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine is CC1NNC(C)C1S(=O)(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine?
The InChIKey is QGZGBBHILMHSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O2S/c1-11-17(12(2)21-20-11)25(23,24)22-7-5-13(6-8-22)9-14-3-4-15(18)10-16(14)19/h3-4,9-12,17,20-21H,5-8H2,1-2H3.
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine?
4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine has a molecular weight of 387.91 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine is sourced from PubChem (CID 139208492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).