4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione

C15H9N3O4S — CID 53317841

IUPAC4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione
SMILESO=C1c2cc3cccnc3n2C(=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H9N3O4S/c19-14-12-9-10-5-4-8-16-13(10)17(12)15(20)18(14)23(21,22)11-6-2-1-3-7-11/h1-9H
InChIKeyTUEJROROMYGGOW-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.85
Rot. Bonds2

About 4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione

4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione (PubChem CID 53317841) has the molecular formula C15H9N3O4S and a molecular weight of 327.32 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione
PubChem CID53317841
Molecular FormulaC15H9N3O4S
Molecular Weight327.32 g/mol
Exact Mass327.03
IUPAC Name4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione
SMILESO=C1c2cc3cccnc3n2C(=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H9N3O4S/c19-14-12-9-10-5-4-8-16-13(10)17(12)15(20)18(14)23(21,22)11-6-2-1-3-7-11/h1-9H
InChIKeyTUEJROROMYGGOW-UHFFFAOYSA-N
XLogP1.85
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione?
The IUPAC name of 4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione (CID 53317841) is 4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione.
What is the SMILES notation for 4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione?
The canonical SMILES for 4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione is O=C1c2cc3cccnc3n2C(=O)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione?
The InChIKey is TUEJROROMYGGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O4S/c19-14-12-9-10-5-4-8-16-13(10)17(12)15(20)18(14)23(21,22)11-6-2-1-3-7-11/h1-9H.
What are the key properties of 4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione?
4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione has a molecular weight of 327.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione is sourced from PubChem (CID 53317841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).