1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one

C18H21ClN4O4S — CID 23133414

IUPAC1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one
SMILESO=C(CCc1ncccn1)CS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1
InChIInChI=1S/C18H21ClN4O4S/c19-14-2-5-18(22-12-14)27-16-6-10-23(11-7-16)28(25,26)13-15(24)3-4-17-20-8-1-9-21-17/h1-2,5,8-9,12,16H,3-4,6-7,10-11,13H2
InChIKeyJHHXDQIWQVGFHG-UHFFFAOYSA-N
MW424.91 g/mol
LogP1.90
Rot. Bonds8

About 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one

1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one (PubChem CID 23133414) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one
PubChem CID23133414
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC Name1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one
SMILESO=C(CCc1ncccn1)CS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1
InChIInChI=1S/C18H21ClN4O4S/c19-14-2-5-18(22-12-14)27-16-6-10-23(11-7-16)28(25,26)13-15(24)3-4-17-20-8-1-9-21-17/h1-2,5,8-9,12,16H,3-4,6-7,10-11,13H2
InChIKeyJHHXDQIWQVGFHG-UHFFFAOYSA-N
XLogP1.90
TPSA102.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one?
The IUPAC name of 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one (CID 23133414) is 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one.
What is the SMILES notation for 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one?
The canonical SMILES for 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one is O=C(CCc1ncccn1)CS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one?
The InChIKey is JHHXDQIWQVGFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c19-14-2-5-18(22-12-14)27-16-6-10-23(11-7-16)28(25,26)13-15(24)3-4-17-20-8-1-9-21-17/h1-2,5,8-9,12,16H,3-4,6-7,10-11,13H2.
What are the key properties of 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one?
1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one has a molecular weight of 424.91 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-one is sourced from PubChem (CID 23133414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).