4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

C17H21ClFN3O3S — CID 72550221

IUPAC4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H21ClFN3O3S/c1-11-17(12(2)21(3)20-11)26(23,24)22-8-6-13(7-9-22)25-14-4-5-15(18)16(19)10-14/h4-5,10,13H,6-9H2,1-3H3
InChIKeySPGZNXOKPQWZET-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.06
Rot. Bonds4

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

4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72550221) has the molecular formula C17H21ClFN3O3S and a molecular weight of 401.89 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72550221
Molecular FormulaC17H21ClFN3O3S
Molecular Weight401.89 g/mol
Exact Mass401.10
IUPAC Name4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H21ClFN3O3S/c1-11-17(12(2)21(3)20-11)26(23,24)22-8-6-13(7-9-22)25-14-4-5-15(18)16(19)10-14/h4-5,10,13H,6-9H2,1-3H3
InChIKeySPGZNXOKPQWZET-UHFFFAOYSA-N
XLogP3.06
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72550221) is 4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is SPGZNXOKPQWZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O3S/c1-11-17(12(2)21(3)20-11)26(23,24)22-8-6-13(7-9-22)25-14-4-5-15(18)16(19)10-14/h4-5,10,13H,6-9H2,1-3H3.
What are the key properties of 4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 401.89 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72550221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).