2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile

C17H16BrN3O3S — CID 71799054

IUPAC2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile
SMILESN#Cc1cccnc1OC1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H16BrN3O3S/c18-14-3-5-16(6-4-14)25(22,23)21-10-7-15(8-11-21)24-17-13(12-19)2-1-9-20-17/h1-6,9,15H,7-8,10-11H2
InChIKeyXDUAAIBKGLKUHS-UHFFFAOYSA-N
MW422.30 g/mol
LogP2.95
Rot. Bonds4

About 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile

2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile (PubChem CID 71799054) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile
PubChem CID71799054
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC Name2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile
SMILESN#Cc1cccnc1OC1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H16BrN3O3S/c18-14-3-5-16(6-4-14)25(22,23)21-10-7-15(8-11-21)24-17-13(12-19)2-1-9-20-17/h1-6,9,15H,7-8,10-11H2
InChIKeyXDUAAIBKGLKUHS-UHFFFAOYSA-N
XLogP2.95
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile?
The IUPAC name of 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile (CID 71799054) is 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile?
The canonical SMILES for 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile is N#Cc1cccnc1OC1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile?
The InChIKey is XDUAAIBKGLKUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c18-14-3-5-16(6-4-14)25(22,23)21-10-7-15(8-11-21)24-17-13(12-19)2-1-9-20-17/h1-6,9,15H,7-8,10-11H2.
What are the key properties of 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile?
2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile has a molecular weight of 422.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 71799054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).