12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide

C11H12N4O5S2 — CID 45028566

IUPAC12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide
SMILESCOC1=C(S(N)(=O)=O)C2NS(=O)(=O)c3cnccc3N2C=C1
InChIInChI=1S/C11H12N4O5S2/c1-20-8-3-5-15-7-2-4-13-6-9(7)22(18,19)14-11(15)10(8)21(12,16)17/h2-6,11,14H,1H3,(H2,12,16,17)
InChIKeyZTDXINULRDONTE-UHFFFAOYSA-N
MW344.37 g/mol
LogP-0.82
Rot. Bonds2

About 12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide

12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide (PubChem CID 45028566) has the molecular formula C11H12N4O5S2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide.

Molecular Properties

Compound Name12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide
PubChem CID45028566
Molecular FormulaC11H12N4O5S2
Molecular Weight344.37 g/mol
Exact Mass344.02
IUPAC Name12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide
SMILESCOC1=C(S(N)(=O)=O)C2NS(=O)(=O)c3cnccc3N2C=C1
InChIInChI=1S/C11H12N4O5S2/c1-20-8-3-5-15-7-2-4-13-6-9(7)22(18,19)14-11(15)10(8)21(12,16)17/h2-6,11,14H,1H3,(H2,12,16,17)
InChIKeyZTDXINULRDONTE-UHFFFAOYSA-N
XLogP-0.82
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide?
The IUPAC name of 12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide (CID 45028566) is 12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide.
What is the SMILES notation for 12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide?
The canonical SMILES for 12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide is COC1=C(S(N)(=O)=O)C2NS(=O)(=O)c3cnccc3N2C=C1.
What is the InChIKey of 12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide?
The InChIKey is ZTDXINULRDONTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S2/c1-20-8-3-5-15-7-2-4-13-6-9(7)22(18,19)14-11(15)10(8)21(12,16)17/h2-6,11,14H,1H3,(H2,12,16,17).
What are the key properties of 12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide?
12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide has a molecular weight of 344.37 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-8,8-dioxo-8λ6-thia-1,5,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5,11,13-pentaene-11-sulfonamide is sourced from PubChem (CID 45028566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).