(6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane

C14H21FN4O3S — CID 97492281

IUPAC(6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCCS(=O)(=O)N1CCO[C@]2(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/t14-/m0/s1
InChIKeyQTZKXCTXOOSHKV-AWEZNQCLSA-N
MW344.41 g/mol
LogP0.64
Rot. Bonds3

About (6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane

(6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 97492281) has the molecular formula C14H21FN4O3S and a molecular weight of 344.41 g/mol. Its IUPAC name is (6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID97492281
Molecular FormulaC14H21FN4O3S
Molecular Weight344.41 g/mol
Exact Mass344.13
IUPAC Name(6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCCS(=O)(=O)N1CCO[C@]2(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/t14-/m0/s1
InChIKeyQTZKXCTXOOSHKV-AWEZNQCLSA-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

Analyze (6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane with MolForge

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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
8-Methyl-4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118742778
2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol
CID 118743010
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-(5-Fluoro-2-pyrimidinyl)-4-piperidinyl]methyl methanesulfonate
CID 86638746
(+/-)-1-[1-(5-Fluoro-2-pyrimidinyl)-4-piperidinyl]ethyl methanesulfonate
CID 86638748
(3R,5S)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
CID 122701377
(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

Frequently Asked Questions

What is the IUPAC name of (6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of (6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane (CID 97492281) is (6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for (6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for (6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane is CCS(=O)(=O)N1CCO[C@]2(CCCN(c3ncc(F)cn3)C2)C1.
What is the InChIKey of (6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is QTZKXCTXOOSHKV-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of (6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane?
(6S)-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 (6S)-4-ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 97492281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).