N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide

C12H17FN4O3S — CID 124783697

IUPACN-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12
InChIInChI=1S/C12H17FN4O3S/c1-21(18,19)16-2-8-7-20-11-6-17(5-10(8)11)12-14-3-9(13)4-15-12/h3-4,8,10-11,16H,2,5-7H2,1H3/t8-,10-,11-/m1/s1
InChIKeySHLAIXGCTQDOIO-FBIMIBRVSA-N
MW316.36 g/mol
LogP-0.38
Rot. Bonds4

About N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide

N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide (PubChem CID 124783697) has the molecular formula C12H17FN4O3S and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
PubChem CID124783697
Molecular FormulaC12H17FN4O3S
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC NameN-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12
InChIInChI=1S/C12H17FN4O3S/c1-21(18,19)16-2-8-7-20-11-6-17(5-10(8)11)12-14-3-9(13)4-15-12/h3-4,8,10-11,16H,2,5-7H2,1H3/t8-,10-,11-/m1/s1
InChIKeySHLAIXGCTQDOIO-FBIMIBRVSA-N
XLogP-0.38
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanesulfonamide
CID 97420609
N-[[(3S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 97459971
2-[[(3R,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 134689219
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
N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide
CID 97420601
N-[[(5R,7R)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97474854
N-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 97475019
N-[[(5R,7S)-2-(5-fluoropyrimidin-2-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide
CID 97475062
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489493
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489494
(3R,5R)-7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778039
(3R,5S)-7-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778040

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide (CID 124783697) is N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12.
What is the InChIKey of N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide?
The InChIKey is SHLAIXGCTQDOIO-FBIMIBRVSA-N. The full InChI is InChI=1S/C12H17FN4O3S/c1-21(18,19)16-2-8-7-20-11-6-17(5-10(8)11)12-14-3-9(13)4-15-12/h3-4,8,10-11,16H,2,5-7H2,1H3/t8-,10-,11-/m1/s1.
What are the key properties of N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide?
N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide has a molecular weight of 316.36 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 124783697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).