4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

C17H20ClF2N3O3S — CID 72550222

IUPAC4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2c(F)cc(Cl)cc2F)CC1
InChIInChI=1S/C17H20ClF2N3O3S/c1-10-17(11(2)22(3)21-10)27(24,25)23-6-4-13(5-7-23)26-16-14(19)8-12(18)9-15(16)20/h8-9,13H,4-7H2,1-3H3
InChIKeyMZWGXNMOPZHXRC-UHFFFAOYSA-N
MW419.88 g/mol
LogP3.20
Rot. Bonds4

About 4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72550222) has the molecular formula C17H20ClF2N3O3S and a molecular weight of 419.88 g/mol. Its IUPAC name is 4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72550222
Molecular FormulaC17H20ClF2N3O3S
Molecular Weight419.88 g/mol
Exact Mass419.09
IUPAC Name4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2c(F)cc(Cl)cc2F)CC1
InChIInChI=1S/C17H20ClF2N3O3S/c1-10-17(11(2)22(3)21-10)27(24,25)23-6-4-13(5-7-23)26-16-14(19)8-12(18)9-15(16)20/h8-9,13H,4-7H2,1-3H3
InChIKeyMZWGXNMOPZHXRC-UHFFFAOYSA-N
XLogP3.20
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72550222) is 4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2c(F)cc(Cl)cc2F)CC1.
What is the InChIKey of 4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is MZWGXNMOPZHXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N3O3S/c1-10-17(11(2)22(3)21-10)27(24,25)23-6-4-13(5-7-23)26-16-14(19)8-12(18)9-15(16)20/h8-9,13H,4-7H2,1-3H3.
What are the key properties of 4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 419.88 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,6-difluorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72550222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).