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

C15H19N3O3S — CID 53029713

IUPAC3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(S(C)(=O)=O)CC3)NC2=O)cc1
InChIInChI=1S/C15H19N3O3S/c1-11-3-5-12(6-4-11)13-14(19)17-15(16-13)7-9-18(10-8-15)22(2,20)21/h3-6H,7-10H2,1-2H3,(H,17,19)
InChIKeyLNGYMRIIRWWFDF-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.67
Rot. Bonds2

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

3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53029713) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53029713
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCN(S(C)(=O)=O)CC3)NC2=O)cc1
InChIInChI=1S/C15H19N3O3S/c1-11-3-5-12(6-4-11)13-14(19)17-15(16-13)7-9-18(10-8-15)22(2,20)21/h3-6H,7-10H2,1-2H3,(H,17,19)
InChIKeyLNGYMRIIRWWFDF-UHFFFAOYSA-N
XLogP0.67
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53029713) is 3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=NC3(CCN(S(C)(=O)=O)CC3)NC2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is LNGYMRIIRWWFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-11-3-5-12(6-4-11)13-14(19)17-15(16-13)7-9-18(10-8-15)22(2,20)21/h3-6H,7-10H2,1-2H3,(H,17,19).
What are the key properties of 3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 321.40 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53029713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).