8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione

C13H13N3O5S — CID 129057208

IUPAC8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione
SMILESCN1N=C(c2ccc(S(C)(=O)=O)cc2)C2(CC(=O)ON2)C1=O
InChIInChI=1S/C13H13N3O5S/c1-16-12(18)13(7-10(17)21-15-13)11(14-16)8-3-5-9(6-4-8)22(2,19)20/h3-6,15H,7H2,1-2H3
InChIKeyRSDGRCBEBJVBAQ-UHFFFAOYSA-N
MW323.33 g/mol
LogP-0.54
Rot. Bonds2

About 8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione

8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione (PubChem CID 129057208) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione.

Molecular Properties

Compound Name8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione
PubChem CID129057208
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione
SMILESCN1N=C(c2ccc(S(C)(=O)=O)cc2)C2(CC(=O)ON2)C1=O
InChIInChI=1S/C13H13N3O5S/c1-16-12(18)13(7-10(17)21-15-13)11(14-16)8-3-5-9(6-4-8)22(2,19)20/h3-6,15H,7H2,1-2H3
InChIKeyRSDGRCBEBJVBAQ-UHFFFAOYSA-N
XLogP-0.54
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione?
The IUPAC name of 8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione (CID 129057208) is 8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione.
What is the SMILES notation for 8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione?
The canonical SMILES for 8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione is CN1N=C(c2ccc(S(C)(=O)=O)cc2)C2(CC(=O)ON2)C1=O.
What is the InChIKey of 8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione?
The InChIKey is RSDGRCBEBJVBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-16-12(18)13(7-10(17)21-15-13)11(14-16)8-3-5-9(6-4-8)22(2,19)20/h3-6,15H,7H2,1-2H3.
What are the key properties of 8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione?
8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione has a molecular weight of 323.33 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-(4-methylsulfonylphenyl)-2-oxa-1,7,8-triazaspiro[4.4]non-6-ene-3,9-dione is sourced from PubChem (CID 129057208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).