6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one

C22H23NO3S2 — CID 101247076

IUPAC6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C=C(Sc3ccccc3)CC23CCCC3)cc1
InChIInChI=1S/C22H23NO3S2/c1-17-9-11-20(12-10-17)28(25,26)23-21(24)15-19(16-22(23)13-5-6-14-22)27-18-7-3-2-4-8-18/h2-4,7-12,15H,5-6,13-14,16H2,1H3
InChIKeyGDMLLOQGQOWGFD-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.91
Rot. Bonds4

About 6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one

6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one (PubChem CID 101247076) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one
PubChem CID101247076
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C=C(Sc3ccccc3)CC23CCCC3)cc1
InChIInChI=1S/C22H23NO3S2/c1-17-9-11-20(12-10-17)28(25,26)23-21(24)15-19(16-22(23)13-5-6-14-22)27-18-7-3-2-4-8-18/h2-4,7-12,15H,5-6,13-14,16H2,1H3
InChIKeyGDMLLOQGQOWGFD-UHFFFAOYSA-N
XLogP4.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6-dimethyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2,3-dihydropyridine
CID 15440132
3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylsulfanylpiperidin-2-one
CID 10248904
(NE)-4-methyl-N-[[(2R)-1-(4-methylphenyl)sulfonyl-2,5-bis(phenylsulfanyl)-3,4-dihydropyridin-2-yl]methylidene]benzenesulfonamide
CID 139045855
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102520229
(3S,6R)-6-benzyl-1,7-bis-(4-methylphenyl)sulfonyl-1,7-diazaspiro[2.5]octane
CID 10929319
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate
CID 177434573
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
(5R)-2-methyl-6-(4-methylphenyl)sulfonyl-3-phenyl-1-oxa-6-azaspiro[4.4]non-2-ene
CID 155935594

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one?
The IUPAC name of 6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one (CID 101247076) is 6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one?
The canonical SMILES for 6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one is Cc1ccc(S(=O)(=O)N2C(=O)C=C(Sc3ccccc3)CC23CCCC3)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one?
The InChIKey is GDMLLOQGQOWGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-17-9-11-20(12-10-17)28(25,26)23-21(24)15-19(16-22(23)13-5-6-14-22)27-18-7-3-2-4-8-18/h2-4,7-12,15H,5-6,13-14,16H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one?
6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one has a molecular weight of 413.56 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyl-9-phenylsulfanyl-6-azaspiro[4.5]dec-8-en-7-one is sourced from PubChem (CID 101247076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).