9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane

C14H21FN4O3S — CID 97451027

IUPAC9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C14H21FN4O3S/c1-2-23(20,21)19-5-3-14(4-6-19)11-18(7-8-22-14)13-16-9-12(15)10-17-13/h9-10H,2-8,11H2,1H3
InChIKeyBGJBXKHITPIOQW-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.64
Rot. Bonds3

About 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane

9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 97451027) has the molecular formula C14H21FN4O3S and a molecular weight of 344.41 g/mol. Its IUPAC name is 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID97451027
Molecular FormulaC14H21FN4O3S
Molecular Weight344.41 g/mol
Exact Mass344.13
IUPAC Name9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C14H21FN4O3S/c1-2-23(20,21)19-5-3-14(4-6-19)11-18(7-8-22-14)13-16-9-12(15)10-17-13/h9-10H,2-8,11H2,1H3
InChIKeyBGJBXKHITPIOQW-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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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-4-propylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739085
8-(5-Fluoropyrimidin-2-yl)-4-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739111
4-Ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739113
4-Cyclopropylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131650300
2-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-5-fluoropyrimidine
CID 129524224
(+/-)-1-[1-(5-Fluoro-2-pyrimidinyl)-4-piperidinyl]ethyl methanesulfonate
CID 86638748
(3R,5S)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 122701506
(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 122701546
(3R,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 122701694
(3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 122701850
(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 122702007
(3S,5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 122702424

Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 97451027) is 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane is CCS(=O)(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.
What is the InChIKey of 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is BGJBXKHITPIOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O3S/c1-2-23(20,21)19-5-3-14(4-6-19)11-18(7-8-22-14)13-16-9-12(15)10-17-13/h9-10H,2-8,11H2,1H3.
What are the key properties of 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane?
9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-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 9-ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97451027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).