methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate

C15H17F2NO4S — CID 126855619

IUPACmethyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC3(F)F)cc1
InChIInChI=1S/C15H17F2NO4S/c1-22-13(19)11-2-4-12(5-3-11)23(20,21)18-8-6-14(7-9-18)10-15(14,16)17/h2-5H,6-10H2,1H3
InChIKeyURYNTVBIBFPIDS-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.28
Rot. Bonds3

About methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate

methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate (PubChem CID 126855619) has the molecular formula C15H17F2NO4S and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate
PubChem CID126855619
Molecular FormulaC15H17F2NO4S
Molecular Weight345.37 g/mol
Exact Mass345.08
IUPAC Namemethyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC3(F)F)cc1
InChIInChI=1S/C15H17F2NO4S/c1-22-13(19)11-2-4-12(5-3-11)23(20,21)18-8-6-14(7-9-18)10-15(14,16)17/h2-5H,6-10H2,1H3
InChIKeyURYNTVBIBFPIDS-UHFFFAOYSA-N
XLogP2.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate with MolForge

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Related Compounds

methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 126851675
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078599
methyl 4-[[1-(4-tert-butylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26583106
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate?
The IUPAC name of methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate (CID 126855619) is methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate?
The canonical SMILES for methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC3(F)F)cc1.
What is the InChIKey of methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate?
The InChIKey is URYNTVBIBFPIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4S/c1-22-13(19)11-2-4-12(5-3-11)23(20,21)18-8-6-14(7-9-18)10-15(14,16)17/h2-5H,6-10H2,1H3.
What are the key properties of methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate?
methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate has a molecular weight of 345.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate is sourced from PubChem (CID 126855619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).