4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

C19H26ClN3O3S — CID 72550445

IUPAC4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCOC1(Cc2ccc(Cl)cc2)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C19H26ClN3O3S/c1-14-18(15(2)22(3)21-14)27(24,25)23-11-9-19(26-4,10-12-23)13-16-5-7-17(20)8-6-16/h5-8H,9-13H2,1-4H3
InChIKeyXMEYBUPUTPUUOS-UHFFFAOYSA-N
MW411.96 g/mol
LogP3.10
Rot. Bonds5

About 4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72550445) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72550445
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC Name4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCOC1(Cc2ccc(Cl)cc2)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C19H26ClN3O3S/c1-14-18(15(2)22(3)21-14)27(24,25)23-11-9-19(26-4,10-12-23)13-16-5-7-17(20)8-6-16/h5-8H,9-13H2,1-4H3
InChIKeyXMEYBUPUTPUUOS-UHFFFAOYSA-N
XLogP3.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72550445) is 4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is COC1(Cc2ccc(Cl)cc2)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is XMEYBUPUTPUUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-14-18(15(2)22(3)21-14)27(24,25)23-11-9-19(26-4,10-12-23)13-16-5-7-17(20)8-6-16/h5-8H,9-13H2,1-4H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 411.96 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-4-methoxy-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72550445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).