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

C21H23N3O3S — CID 53029742

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

IUPAC8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)c(C)c1
InChIInChI=1S/C21H23N3O3S/c1-15-8-9-18(16(2)14-15)28(26,27)24-12-10-21(11-13-24)22-19(20(25)23-21)17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3,(H,23,25)
InChIKeyYDKSFZHHUTZIBR-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.40
Rot. Bonds3

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

8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029742) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029742
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)c(C)c1
InChIInChI=1S/C21H23N3O3S/c1-15-8-9-18(16(2)14-15)28(26,27)24-12-10-21(11-13-24)22-19(20(25)23-21)17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3,(H,23,25)
InChIKeyYDKSFZHHUTZIBR-UHFFFAOYSA-N
XLogP2.40
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029742) is 8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)c(C)c1.
What is the InChIKey of 8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is YDKSFZHHUTZIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-8-9-18(16(2)14-15)28(26,27)24-12-10-21(11-13-24)22-19(20(25)23-21)17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3,(H,23,25).
What are the key properties of 8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 397.50 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dimethylphenyl)sulfonyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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