N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide

C13H20F2N2O3S — CID 131686067

IUPACN-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CC2(CCN(C(=O)C3CC(F)(F)C3)C2)C1
InChIInChI=1S/C13H20F2N2O3S/c1-21(19,20)16-10-6-12(7-10)2-3-17(8-12)11(18)9-4-13(14,15)5-9/h9-10,16H,2-8H2,1H3
InChIKeyDOQSAIKMCJBDGA-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.96
Rot. Bonds3

About N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide

N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide (PubChem CID 131686067) has the molecular formula C13H20F2N2O3S and a molecular weight of 322.38 g/mol. Its IUPAC name is N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide
PubChem CID131686067
Molecular FormulaC13H20F2N2O3S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC NameN-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CC2(CCN(C(=O)C3CC(F)(F)C3)C2)C1
InChIInChI=1S/C13H20F2N2O3S/c1-21(19,20)16-10-6-12(7-10)2-3-17(8-12)11(18)9-4-13(14,15)5-9/h9-10,16H,2-8H2,1H3
InChIKeyDOQSAIKMCJBDGA-UHFFFAOYSA-N
XLogP0.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide?
The IUPAC name of N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide (CID 131686067) is N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide is CS(=O)(=O)NC1CC2(CCN(C(=O)C3CC(F)(F)C3)C2)C1.
What is the InChIKey of N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide?
The InChIKey is DOQSAIKMCJBDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3S/c1-21(19,20)16-10-6-12(7-10)2-3-17(8-12)11(18)9-4-13(14,15)5-9/h9-10,16H,2-8H2,1H3.
What are the key properties of N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide?
N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide has a molecular weight of 322.38 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,3-difluorocyclobutanecarbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide is sourced from PubChem (CID 131686067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).