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

C18H25ClN4O2S — CID 131635826

IUPAC4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile
SMILESCC1NNC(C)C1S(=O)(=O)N1CCC(C#N)(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN4O2S/c1-13-17(14(2)22-21-13)26(24,25)23-9-7-18(12-20,8-10-23)11-15-3-5-16(19)6-4-15/h3-6,13-14,17,21-22H,7-11H2,1-2H3
InChIKeyGJASYGSBZIMNLZ-UHFFFAOYSA-N
MW396.94 g/mol
LogP2.07
Rot. Bonds4

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

4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile (PubChem CID 131635826) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile
PubChem CID131635826
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile
SMILESCC1NNC(C)C1S(=O)(=O)N1CCC(C#N)(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN4O2S/c1-13-17(14(2)22-21-13)26(24,25)23-9-7-18(12-20,8-10-23)11-15-3-5-16(19)6-4-15/h3-6,13-14,17,21-22H,7-11H2,1-2H3
InChIKeyGJASYGSBZIMNLZ-UHFFFAOYSA-N
XLogP2.07
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile (CID 131635826) is 4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile is CC1NNC(C)C1S(=O)(=O)N1CCC(C#N)(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile?
The InChIKey is GJASYGSBZIMNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S/c1-13-17(14(2)22-21-13)26(24,25)23-9-7-18(12-20,8-10-23)11-15-3-5-16(19)6-4-15/h3-6,13-14,17,21-22H,7-11H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile?
4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile has a molecular weight of 396.94 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-4-carbonitrile is sourced from PubChem (CID 131635826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).