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

C19H26ClN3O3S — CID 72547904

IUPAC4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCOC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C19H26ClN3O3S/c1-13-19(14(2)22(3)21-13)27(24,25)23-11-9-16(10-12-23)18(26-4)15-5-7-17(20)8-6-15/h5-8,16,18H,9-12H2,1-4H3
InChIKeyHGWURKAPEFTTEO-UHFFFAOYSA-N
MW411.96 g/mol
LogP3.48
Rot. Bonds5

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

4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72547904) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72547904
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC Name4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCOC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C19H26ClN3O3S/c1-13-19(14(2)22(3)21-13)27(24,25)23-11-9-16(10-12-23)18(26-4)15-5-7-17(20)8-6-15/h5-8,16,18H,9-12H2,1-4H3
InChIKeyHGWURKAPEFTTEO-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

{4-(4-chlorobenzyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methanol
CID 16187705
4-(4-Chloro-2-methoxybenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72196236
4-(4-Chloro-2-methoxybenzyl)-4-fluoro-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72547672
(4-Chlorophenyl)(1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidin-4-yl)methanol
CID 72547676
4-((4-Chlorophenyl)(methoxy)methyl)-1-((3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72547677
4-((4-Chlorophenyl)(ethoxy)methyl)-1-((3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72547910
1-[(5-Chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-methylphenoxy)piperidine
CID 72549098
4-(4-Chlorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550442
4-[(4-Chlorophenyl)methyl]-4-(methoxymethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 72550446
4-(4-Chloro-3-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550886
4-(4-Chloro-2-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551107
4-(4-Chloro-2-methoxybenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidin-4-ol
CID 72551111

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72547904) is 4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is COC(c1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is HGWURKAPEFTTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-13-19(14(2)22(3)21-13)27(24,25)23-11-9-16(10-12-23)18(26-4)15-5-7-17(20)8-6-15/h5-8,16,18H,9-12H2,1-4H3.
What are the key properties of 4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 411.96 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-methoxymethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72547904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).