2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C18H24F4N2O4S — CID 155843403

IUPAC2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CCN(Cc3ccccc3F)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O2S.C2HF3O2/c1-2-22(20,21)19-10-8-16(13-19)7-9-18(12-16)11-14-5-3-4-6-15(14)17;3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3;(H,6,7)
InChIKeyBESUQPYFDYSAAD-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.71
Rot. Bonds4

About 2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155843403) has the molecular formula C18H24F4N2O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155843403
Molecular FormulaC18H24F4N2O4S
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CCN(Cc3ccccc3F)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O2S.C2HF3O2/c1-2-22(20,21)19-10-8-16(13-19)7-9-18(12-16)11-14-5-3-4-6-15(14)17;3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3;(H,6,7)
InChIKeyBESUQPYFDYSAAD-UHFFFAOYSA-N
XLogP2.71
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(3-Fluorophenyl)methyl]-7-propylsulfonyl-2,7-diazaspiro[4.4]nonan-1-one
CID 118739523
9-Ethylsulfonyl-1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742654
(3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023995
2-Benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 155902728
(3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid
CID 87833162
2-[Ethyl-[(3-fluorophenyl)methyl]sulfamoyl]acetic acid
CID 60948288
2-[Benzyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
CID 60948564
2-[(2,4-Difluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 60950173
2-[(3,4-Difluorophenyl)methyl-ethylsulfamoyl]acetic acid
CID 60950398
2-[(3,4-Difluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 60950496
(5S)-2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 97393103
(5R)-2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 97393104

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155843403) is 2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CCN(Cc3ccccc3F)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is BESUQPYFDYSAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2S.C2HF3O2/c1-2-22(20,21)19-10-8-16(13-19)7-9-18(12-16)11-14-5-3-4-6-15(14)17;3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3;(H,6,7).
What are the key properties of 2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 440.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).