6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C22H23NO3S — CID 120514656

IUPAC6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c(Sc2ccccc2)c1
InChIInChI=1S/C22H23NO3S/c1-15-7-8-17(19(13-15)27-16-5-3-2-4-6-16)20(24)23-11-9-22(10-12-23)14-18(22)21(25)26/h2-8,13,18H,9-12,14H2,1H3,(H,25,26)
InChIKeyXMGYBZIUOSPFHN-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.47
Rot. Bonds4

About 6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 120514656) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID120514656
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c(Sc2ccccc2)c1
InChIInChI=1S/C22H23NO3S/c1-15-7-8-17(19(13-15)27-16-5-3-2-4-6-16)20(24)23-11-9-22(10-12-23)14-18(22)21(25)26/h2-8,13,18H,9-12,14H2,1H3,(H,25,26)
InChIKeyXMGYBZIUOSPFHN-UHFFFAOYSA-N
XLogP4.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174873
(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469820
6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174371
6-[2-(methanesulfonamido)-5-methylbenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175296
6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 131963262
6-(2,5-dimethylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175577
6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174992
6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514633
6-(2-phenylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514628
6-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175438
6-(5-methyl-1,2-oxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136491
6-(2-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175382

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 120514656) is 6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c(Sc2ccccc2)c1.
What is the InChIKey of 6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is XMGYBZIUOSPFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-15-7-8-17(19(13-15)27-16-5-3-2-4-6-16)20(24)23-11-9-22(10-12-23)14-18(22)21(25)26/h2-8,13,18H,9-12,14H2,1H3,(H,25,26).
What are the key properties of 6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 381.50 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 120514656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).