N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide

C14H21FN4O3S — CID 97474220

IUPACN-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCO[C@]2(CCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C14H21FN4O3S/c1-2-23(20,21)18-12-3-6-22-14(7-12)4-5-19(10-14)13-16-8-11(15)9-17-13/h8-9,12,18H,2-7,10H2,1H3/t12-,14+/m0/s1
InChIKeyWRLFPKXEMNSTSD-GXTWGEPZSA-N
MW344.41 g/mol
LogP0.68
Rot. Bonds4

About N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide

N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide (PubChem CID 97474220) has the molecular formula C14H21FN4O3S and a molecular weight of 344.41 g/mol. Its IUPAC name is N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide
PubChem CID97474220
Molecular FormulaC14H21FN4O3S
Molecular Weight344.41 g/mol
Exact Mass344.13
IUPAC NameN-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCO[C@]2(CCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C14H21FN4O3S/c1-2-23(20,21)18-12-3-6-22-14(7-12)4-5-19(10-14)13-16-8-11(15)9-17-13/h8-9,12,18H,2-7,10H2,1H3/t12-,14+/m0/s1
InChIKeyWRLFPKXEMNSTSD-GXTWGEPZSA-N
XLogP0.68
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.68
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
(5R,9R)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97475584
N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
CID 134689316
5-methyl-2-[4-[(1R,2S)-2-[2-[(3S)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 90393304
5-Methyl-2-[4-[2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 123825350
5-methyl-2-[4-[(1S,2R)-2-[2-[1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyethyl]cycloheptyl]piperidin-1-yl]pyrimidine
CID 145554420
5-chloro-2-[4-[(3S)-6-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidin-3-yl]oxyhexan-3-yl]piperidin-1-yl]pyrimidine
CID 145554467
N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide
CID 169024462
9-Ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451027
4-(5-Fluoropyrimidin-2-yl)-9-propylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97451028
(3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 97474221

Frequently Asked Questions

What is the IUPAC name of N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide?
The IUPAC name of N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide (CID 97474220) is N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide.
What is the SMILES notation for N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide?
The canonical SMILES for N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CCO[C@]2(CCN(c3ncc(F)cn3)C2)C1.
What is the InChIKey of N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide?
The InChIKey is WRLFPKXEMNSTSD-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H21FN4O3S/c1-2-23(20,21)18-12-3-6-22-14(7-12)4-5-19(10-14)13-16-8-11(15)9-17-13/h8-9,12,18H,2-7,10H2,1H3/t12-,14+/m0/s1.
What are the key properties of N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide?
N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide has a molecular weight of 344.41 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-9-yl]ethanesulfonamide is sourced from PubChem (CID 97474220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).