8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C16H20F2N2O4S — CID 166328482

IUPAC8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCN(S(=O)(=O)c3cccc(C(C)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C16H20F2N2O4S/c1-15(17,18)12-4-3-5-13(10-12)25(22,23)20-8-6-16(7-9-20)11-19(2)14(21)24-16/h3-5,10H,6-9,11H2,1-2H3
InChIKeyMRFGAIQVHXIMLP-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.40
Rot. Bonds3

About 8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 166328482) has the molecular formula C16H20F2N2O4S and a molecular weight of 374.41 g/mol. Its IUPAC name is 8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID166328482
Molecular FormulaC16H20F2N2O4S
Molecular Weight374.41 g/mol
Exact Mass374.11
IUPAC Name8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCN(S(=O)(=O)c3cccc(C(C)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C16H20F2N2O4S/c1-15(17,18)12-4-3-5-13(10-12)25(22,23)20-8-6-16(7-9-20)11-19(2)14(21)24-16/h3-5,10H,6-9,11H2,1-2H3
InChIKeyMRFGAIQVHXIMLP-UHFFFAOYSA-N
XLogP2.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 166328482) is 8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN1CC2(CCN(S(=O)(=O)c3cccc(C(C)(F)F)c3)CC2)OC1=O.
What is the InChIKey of 8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is MRFGAIQVHXIMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O4S/c1-15(17,18)12-4-3-5-13(10-12)25(22,23)20-8-6-16(7-9-20)11-19(2)14(21)24-16/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 374.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1,1-difluoroethyl)phenyl]sulfonyl-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 166328482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).