7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

C13H19FN4O3S — CID 131659807

IUPAC7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCCS(=O)(=O)N1CCC2(CC(Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C13H19FN4O3S/c1-2-22(19,20)18-4-3-13(9-18)5-11(8-21-13)17-12-15-6-10(14)7-16-12/h6-7,11H,2-5,8-9H2,1H3,(H,15,16,17)
InChIKeyRWINBWMCXBZUSO-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.61
Rot. Bonds4

About 7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 131659807) has the molecular formula C13H19FN4O3S and a molecular weight of 330.39 g/mol. Its IUPAC name is 7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID131659807
Molecular FormulaC13H19FN4O3S
Molecular Weight330.39 g/mol
Exact Mass330.12
IUPAC Name7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCCS(=O)(=O)N1CCC2(CC(Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C13H19FN4O3S/c1-2-22(19,20)18-4-3-13(9-18)5-11(8-21-13)17-12-15-6-10(14)7-16-12/h6-7,11H,2-5,8-9H2,1H3,(H,15,16,17)
InChIKeyRWINBWMCXBZUSO-UHFFFAOYSA-N
XLogP0.61
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide
CID 118739186
8-propylsulfonyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118739544
N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide
CID 97474220
(3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 97474221
(3R)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 97474222
N-[[(5R,7R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97474854
N-[[(5R,7S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97475062
N-[(5R,9R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide
CID 97475590
N-[(5R,9R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide
CID 97476276
N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide
CID 97476667
(3R,5R)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489485
(3S,5R)-9-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489486

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of 7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 131659807) is 7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for 7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for 7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is CCS(=O)(=O)N1CCC2(CC(Nc3ncc(F)cn3)CO2)C1.
What is the InChIKey of 7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is RWINBWMCXBZUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O3S/c1-2-22(19,20)18-4-3-13(9-18)5-11(8-21-13)17-12-15-6-10(14)7-16-12/h6-7,11H,2-5,8-9H2,1H3,(H,15,16,17).
What are the key properties of 7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 330.39 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 131659807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).