6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile

C18H17Cl2N3O3S — CID 71799135

IUPAC6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile
SMILESCc1cc(S(=O)(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O3S/c1-12-8-17(16(20)9-15(12)19)27(24,25)23-6-4-14(5-7-23)26-18-3-2-13(10-21)11-22-18/h2-3,8-9,11,14H,4-7H2,1H3
InChIKeyIEPCRVDOXUGKFE-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.80
Rot. Bonds4

About 6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile

6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile (PubChem CID 71799135) has the molecular formula C18H17Cl2N3O3S and a molecular weight of 426.33 g/mol. Its IUPAC name is 6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile
PubChem CID71799135
Molecular FormulaC18H17Cl2N3O3S
Molecular Weight426.33 g/mol
Exact Mass425.04
IUPAC Name6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile
SMILESCc1cc(S(=O)(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O3S/c1-12-8-17(16(20)9-15(12)19)27(24,25)23-6-4-14(5-7-23)26-18-3-2-13(10-21)11-22-18/h2-3,8-9,11,14H,4-7H2,1H3
InChIKeyIEPCRVDOXUGKFE-UHFFFAOYSA-N
XLogP3.80
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile?
The IUPAC name of 6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile (CID 71799135) is 6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile is Cc1cc(S(=O)(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)c(Cl)cc1Cl.
What is the InChIKey of 6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile?
The InChIKey is IEPCRVDOXUGKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3S/c1-12-8-17(16(20)9-15(12)19)27(24,25)23-6-4-14(5-7-23)26-18-3-2-13(10-21)11-22-18/h2-3,8-9,11,14H,4-7H2,1H3.
What are the key properties of 6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile?
6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile has a molecular weight of 426.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 71799135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).