1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one

C18H25NO3S — CID 135067078

IUPAC1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC23CCCC3=O)cc1
InChIInChI=1S/C18H25NO3S/c1-17(2,3)14-7-9-15(10-8-14)23(21,22)19-13-5-12-18(19)11-4-6-16(18)20/h7-10H,4-6,11-13H2,1-3H3
InChIKeyYWQPPDCJDFZIPE-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.26
Rot. Bonds2

About 1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one

1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one (PubChem CID 135067078) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
PubChem CID135067078
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC23CCCC3=O)cc1
InChIInChI=1S/C18H25NO3S/c1-17(2,3)14-7-9-15(10-8-14)23(21,22)19-13-5-12-18(19)11-4-6-16(18)20/h7-10H,4-6,11-13H2,1-3H3
InChIKeyYWQPPDCJDFZIPE-UHFFFAOYSA-N
XLogP3.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(Trifluoromethyl)phenyl]sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 135067095
(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250890
1-(4-Fluorophenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 139256700
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583393
4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438
1-[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2,3-trimethylbutan-1-one
CID 123479912
7-[4-(2-Fluorophenyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptan-2-one
CID 163585849
1-[1-(4-Methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 12643844
(5R,10R)-6-(4-methylphenyl)sulfonyl-10-prop-2-enyl-6-azaspiro[4.5]decan-4-one
CID 11256529
(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
CID 11359085

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one (CID 135067078) is 1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one is CC(C)(C)c1ccc(S(=O)(=O)N2CCCC23CCCC3=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one?
The InChIKey is YWQPPDCJDFZIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-17(2,3)14-7-9-15(10-8-14)23(21,22)19-13-5-12-18(19)11-4-6-16(18)20/h7-10H,4-6,11-13H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one?
1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one has a molecular weight of 335.47 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one is sourced from PubChem (CID 135067078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).