5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine

C17H19ClFN3O4S — CID 122259663

IUPAC5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(Oc3ncc(Cl)cn3)C2)cc1F
InChIInChI=1S/C17H19ClFN3O4S/c1-2-25-16-6-5-14(8-15(16)19)27(23,24)22-7-3-4-13(11-22)26-17-20-9-12(18)10-21-17/h5-6,8-10,13H,2-4,7,11H2,1H3
InChIKeyFONWTOWOSJTNCV-UHFFFAOYSA-N
MW415.87 g/mol
LogP2.90
Rot. Bonds6

About 5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine

5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine (PubChem CID 122259663) has the molecular formula C17H19ClFN3O4S and a molecular weight of 415.87 g/mol. Its IUPAC name is 5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine.

Molecular Properties

Compound Name5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
PubChem CID122259663
Molecular FormulaC17H19ClFN3O4S
Molecular Weight415.87 g/mol
Exact Mass415.08
IUPAC Name5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(Oc3ncc(Cl)cn3)C2)cc1F
InChIInChI=1S/C17H19ClFN3O4S/c1-2-25-16-6-5-14(8-15(16)19)27(23,24)22-7-3-4-13(11-22)26-17-20-9-12(18)10-21-17/h5-6,8-10,13H,2-4,7,11H2,1H3
InChIKeyFONWTOWOSJTNCV-UHFFFAOYSA-N
XLogP2.90
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259604
5-ethyl-2-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122268447
5-chloro-2-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259645
5-chloro-2-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 119100836
5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine
CID 122259676
3-(cyclopropylmethoxy)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidine
CID 121197743
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-3-yl]oxy-5-ethylpyrimidine
CID 122268440
5-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]sulfonyl-2-methoxybenzamide
CID 122267256
5-chloro-2-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122267332
5-bromo-2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122259163
4-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122260123
(3S)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 28550625

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine?
The IUPAC name of 5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine (CID 122259663) is 5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine.
What is the SMILES notation for 5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine?
The canonical SMILES for 5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine is CCOc1ccc(S(=O)(=O)N2CCCC(Oc3ncc(Cl)cn3)C2)cc1F.
What is the InChIKey of 5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine?
The InChIKey is FONWTOWOSJTNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O4S/c1-2-25-16-6-5-14(8-15(16)19)27(23,24)22-7-3-4-13(11-22)26-17-20-9-12(18)10-21-17/h5-6,8-10,13H,2-4,7,11H2,1H3.
What are the key properties of 5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine?
5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine has a molecular weight of 415.87 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(4-ethoxy-3-fluorophenyl)sulfonylpiperidin-3-yl]oxypyrimidine is sourced from PubChem (CID 122259663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).