4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

C17H22ClN3O3S — CID 72548857

IUPAC4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O3S/c1-12-17(13(2)20(3)19-12)25(22,23)21-10-8-16(9-11-21)24-15-6-4-14(18)5-7-15/h4-7,16H,8-11H2,1-3H3
InChIKeyZNJXCUJSFQGQJE-UHFFFAOYSA-N
MW383.90 g/mol
LogP2.92
Rot. Bonds4

About 4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72548857) has the molecular formula C17H22ClN3O3S and a molecular weight of 383.90 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72548857
Molecular FormulaC17H22ClN3O3S
Molecular Weight383.90 g/mol
Exact Mass383.11
IUPAC Name4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O3S/c1-12-17(13(2)20(3)19-12)25(22,23)21-10-8-16(9-11-21)24-15-6-4-14(18)5-7-15/h4-7,16H,8-11H2,1-3H3
InChIKeyZNJXCUJSFQGQJE-UHFFFAOYSA-N
XLogP2.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72548857) is 4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is ZNJXCUJSFQGQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3S/c1-12-17(13(2)20(3)19-12)25(22,23)21-10-8-16(9-11-21)24-15-6-4-14(18)5-7-15/h4-7,16H,8-11H2,1-3H3.
What are the key properties of 4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 383.90 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72548857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).