4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane

C14H21FN4O3S — CID 118739113

IUPAC4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCCS(=O)(=O)N1CCOC2(CCCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C14H21FN4O3S/c1-2-23(20,21)19-6-7-22-14(11-19)4-3-5-18(10-14)13-16-8-12(15)9-17-13/h8-9H,2-7,10-11H2,1H3
InChIKeyQTZKXCTXOOSHKV-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.64
Rot. Bonds3

About 4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane

4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 118739113) has the molecular formula C14H21FN4O3S and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID118739113
Molecular FormulaC14H21FN4O3S
Molecular Weight344.41 g/mol
Exact Mass344.13
IUPAC Name4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCCS(=O)(=O)N1CCOC2(CCCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C14H21FN4O3S/c1-2-23(20,21)19-6-7-22-14(11-19)4-3-5-18(10-14)13-16-8-12(15)9-17-13/h8-9H,2-7,10-11H2,1H3
InChIKeyQTZKXCTXOOSHKV-UHFFFAOYSA-N
XLogP0.64
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of 4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane (CID 118739113) is 4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for 4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane is CCS(=O)(=O)N1CCOC2(CCCN(c3ncc(F)cn3)C2)C1.
What is the InChIKey of 4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is QTZKXCTXOOSHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O3S/c1-2-23(20,21)19-6-7-22-14(11-19)4-3-5-18(10-14)13-16-8-12(15)9-17-13/h8-9H,2-7,10-11H2,1H3.
What are the key properties of 4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 344.41 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 118739113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).