5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile

C18H21ClN4O3S — CID 72549786

IUPAC5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C18H21ClN4O3S/c1-12-18(13(2)22(3)21-12)27(24,25)23-8-6-16(7-9-23)26-17-5-4-15(19)10-14(17)11-20/h4-5,10,16H,6-9H2,1-3H3
InChIKeyZQNZGINXIFNSSP-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.79
Rot. Bonds4

About 5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile

5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile (PubChem CID 72549786) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is 5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile
PubChem CID72549786
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C18H21ClN4O3S/c1-12-18(13(2)22(3)21-12)27(24,25)23-8-6-16(7-9-23)26-17-5-4-15(19)10-14(17)11-20/h4-5,10,16H,6-9H2,1-3H3
InChIKeyZQNZGINXIFNSSP-UHFFFAOYSA-N
XLogP2.79
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-Methylphenoxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72548856
4-(4-Chlorophenoxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72548857
1-[(5-Chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-methylphenoxy)piperidine
CID 72549098
4-(2,4-Dichlorophenoxy)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72549100
4-(2,4-Dichlorophenoxy)-1-[(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72549548
4-(4-Chloro-2-fluorophenoxy)-1-(trimethyl-1H-pyrazole-4-sulfonyl)piperidine
CID 72549550
5-Chloro-2-{[1-(3,5-dimethyl-1H-pyrazole-4-sulfonyl)piperidin-4-yl]oxy}benzonitrile
CID 72549789
4-[4-Chloro-2-(trifluoromethyl)phenoxy]-1-(trimethyl-1H-pyrazole-4-sulfonyl)piperidine
CID 72550006
4-[4-Chloro-2-(trifluoromethyl)phenoxy]-1-(3,5-dimethyl-1H-pyrazole-4-sulfonyl)piperidine
CID 72550007
4-(4-Chloro-2,6-difluorophenoxy)-1-(trimethyl-1H-pyrazole-4-sulfonyl)piperidine
CID 72550222

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile (CID 72549786) is 5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile?
The InChIKey is ZQNZGINXIFNSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-12-18(13(2)22(3)21-12)27(24,25)23-8-6-16(7-9-23)26-17-5-4-15(19)10-14(17)11-20/h4-5,10,16H,6-9H2,1-3H3.
What are the key properties of 5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile?
5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile has a molecular weight of 408.91 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 72549786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).