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8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C22H25N3O3S — CID 53029737

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)NC2=O)cc1
InChIInChI=1S/C22H25N3O3S/c1-15-4-7-18(8-5-15)20-21(26)24-22(23-20)10-12-25(13-11-22)29(27,28)19-9-6-16(2)17(3)14-19/h4-9,14H,10-13H2,1-3H3,(H,24,26)
InChIKeyLRUYTCVSFQBNKD-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.71
Rot. Bonds3

About 8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029737) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029737
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)NC2=O)cc1
InChIInChI=1S/C22H25N3O3S/c1-15-4-7-18(8-5-15)20-21(26)24-22(23-20)10-12-25(13-11-22)29(27,28)19-9-6-16(2)17(3)14-19/h4-9,14H,10-13H2,1-3H3,(H,24,26)
InChIKeyLRUYTCVSFQBNKD-UHFFFAOYSA-N
XLogP2.71
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029737) is 8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=NC3(CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)NC2=O)cc1.
What is the InChIKey of 8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is LRUYTCVSFQBNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-4-7-18(8-5-15)20-21(26)24-22(23-20)10-12-25(13-11-22)29(27,28)19-9-6-16(2)17(3)14-19/h4-9,14H,10-13H2,1-3H3,(H,24,26).
What are the key properties of 8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 411.53 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethylphenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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