4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

C18H25N3O3S — CID 72548856

IUPAC4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1ccc(OC2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1
InChIInChI=1S/C18H25N3O3S/c1-13-5-7-16(8-6-13)24-17-9-11-21(12-10-17)25(22,23)18-14(2)19-20(4)15(18)3/h5-8,17H,9-12H2,1-4H3
InChIKeyXKRLKQWNEKOBOQ-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.58
Rot. Bonds4

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

4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 72548856) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID72548856
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1ccc(OC2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1
InChIInChI=1S/C18H25N3O3S/c1-13-5-7-16(8-6-13)24-17-9-11-21(12-10-17)25(22,23)18-14(2)19-20(4)15(18)3/h5-8,17H,9-12H2,1-4H3
InChIKeyXKRLKQWNEKOBOQ-UHFFFAOYSA-N
XLogP2.58
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane
CID 138596112
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-ethylphenoxy)-8-azabicyclo[3.2.1]octane
CID 138597294
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 138597296
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenoxy)-8-azabicyclo[3.2.1]octane
CID 138597303
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane
CID 138597307
(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 138597310
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane
CID 138597333
(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(ethoxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 138597408
N-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 1509138
4-Phenoxy-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72549319
N-[2-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide
CID 3784350
N-[2-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 3788341

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 72548856) is 4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is Cc1ccc(OC2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1.
What is the InChIKey of 4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is XKRLKQWNEKOBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-13-5-7-16(8-6-13)24-17-9-11-21(12-10-17)25(22,23)18-14(2)19-20(4)15(18)3/h5-8,17H,9-12H2,1-4H3.
What are the key properties of 4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 363.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 72548856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).