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

C18H25N3O3S — CID 53043389

IUPAC3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)(C)c1ccc(C2=NC3(CCN(S(C)(=O)=O)CC3)NC2=O)cc1
InChIInChI=1S/C18H25N3O3S/c1-17(2,3)14-7-5-13(6-8-14)15-16(22)20-18(19-15)9-11-21(12-10-18)25(4,23)24/h5-8H,9-12H2,1-4H3,(H,20,22)
InChIKeyKQBSVBOGIVAFPV-UHFFFAOYSA-N
MW363.48 g/mol
LogP1.65
Rot. Bonds2

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

3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 53043389) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID53043389
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)(C)c1ccc(C2=NC3(CCN(S(C)(=O)=O)CC3)NC2=O)cc1
InChIInChI=1S/C18H25N3O3S/c1-17(2,3)14-7-5-13(6-8-14)15-16(22)20-18(19-15)9-11-21(12-10-18)25(4,23)24/h5-8H,9-12H2,1-4H3,(H,20,22)
InChIKeyKQBSVBOGIVAFPV-UHFFFAOYSA-N
XLogP1.65
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 53043389) is 3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is CC(C)(C)c1ccc(C2=NC3(CCN(S(C)(=O)=O)CC3)NC2=O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is KQBSVBOGIVAFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-17(2,3)14-7-5-13(6-8-14)15-16(22)20-18(19-15)9-11-21(12-10-18)25(4,23)24/h5-8H,9-12H2,1-4H3,(H,20,22).
What are the key properties of 3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 363.48 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-8-methylsulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 53043389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).