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

C18H24ClN3O4S — CID 72550887

IUPAC4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCOc1cc(Cl)ccc1OC1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C18H24ClN3O4S/c1-12-18(13(2)21(3)20-12)27(23,24)22-9-7-15(8-10-22)26-16-6-5-14(19)11-17(16)25-4/h5-6,11,15H,7-10H2,1-4H3
InChIKeyCSSWRQHXWZZJPC-UHFFFAOYSA-N
MW413.93 g/mol
LogP2.93
Rot. Bonds5

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

4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72550887) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is 4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72550887
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC Name4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCOc1cc(Cl)ccc1OC1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C18H24ClN3O4S/c1-12-18(13(2)21(3)20-12)27(23,24)22-9-7-15(8-10-22)26-16-6-5-14(19)11-17(16)25-4/h5-6,11,15H,7-10H2,1-4H3
InChIKeyCSSWRQHXWZZJPC-UHFFFAOYSA-N
XLogP2.93
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72550887) is 4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is COc1cc(Cl)ccc1OC1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1.
What is the InChIKey of 4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is CSSWRQHXWZZJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4S/c1-12-18(13(2)21(3)20-12)27(23,24)22-9-7-15(8-10-22)26-16-6-5-14(19)11-17(16)25-4/h5-6,11,15H,7-10H2,1-4H3.
What are the key properties of 4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 413.93 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methoxyphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72550887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).