(2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile

C19H25ClN4O2S — CID 139208491

IUPAC(2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile
SMILESCC1CN(S(=O)(=O)C2C(C)NNC2C)CC/C1=C(\C#N)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN4O2S/c1-12-11-24(27(25,26)19-13(2)22-23-14(19)3)9-8-17(12)18(10-21)15-4-6-16(20)7-5-15/h4-7,12-14,19,22-23H,8-9,11H2,1-3H3/b18-17-
InChIKeyMPVVZXOXKNHOTB-ZCXUNETKSA-N
MW408.96 g/mol
LogP2.54
Rot. Bonds3

About (2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile

(2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile (PubChem CID 139208491) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is (2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile
PubChem CID139208491
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name(2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile
SMILESCC1CN(S(=O)(=O)C2C(C)NNC2C)CC/C1=C(\C#N)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN4O2S/c1-12-11-24(27(25,26)19-13(2)22-23-14(19)3)9-8-17(12)18(10-21)15-4-6-16(20)7-5-15/h4-7,12-14,19,22-23H,8-9,11H2,1-3H3/b18-17-
InChIKeyMPVVZXOXKNHOTB-ZCXUNETKSA-N
XLogP2.54
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
4-[(2,4-Dichlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile
CID 131635827
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
[(1Z)-3-(4-chlorophenyl)-1-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]buta-1,3-dienyl]hydrazine
CID 88890573
N-[3-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methylamino]propyl]-N-methylethanesulfonamide
CID 52989735
2-(3-Chlorophenyl)-1-(3-methylpyrazolidin-4-yl)sulfonylpiperazine
CID 133560058
2-(3-Chlorophenyl)-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperazine
CID 133560280
4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclopropylsulfonyl)piperidine
CID 133692581

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile (CID 139208491) is (2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile is CC1CN(S(=O)(=O)C2C(C)NNC2C)CC/C1=C(\C#N)c1ccc(Cl)cc1.
What is the InChIKey of (2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile?
The InChIKey is MPVVZXOXKNHOTB-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-12-11-24(27(25,26)19-13(2)22-23-14(19)3)9-8-17(12)18(10-21)15-4-6-16(20)7-5-15/h4-7,12-14,19,22-23H,8-9,11H2,1-3H3/b18-17-.
What are the key properties of (2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile?
(2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile has a molecular weight of 408.96 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-chlorophenyl)-2-[1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-methylpiperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 139208491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).