11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione

C15H14N4O4S — CID 14403696

IUPAC11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
SMILESCS(=O)(=O)c1ccc(N2C(=O)C3Cc4nc[nH]c4CN3C2=O)cc1
InChIInChI=1S/C15H14N4O4S/c1-24(22,23)10-4-2-9(3-5-10)19-14(20)13-6-11-12(17-8-16-11)7-18(13)15(19)21/h2-5,8,13H,6-7H2,1H3,(H,16,17)
InChIKeyPQMRNIBMYPJWTF-UHFFFAOYSA-N
MW346.37 g/mol
LogP0.71
Rot. Bonds2

About 11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione

11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione (PubChem CID 14403696) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione.

Molecular Properties

Compound Name11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
PubChem CID14403696
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
SMILESCS(=O)(=O)c1ccc(N2C(=O)C3Cc4nc[nH]c4CN3C2=O)cc1
InChIInChI=1S/C15H14N4O4S/c1-24(22,23)10-4-2-9(3-5-10)19-14(20)13-6-11-12(17-8-16-11)7-18(13)15(19)21/h2-5,8,13H,6-7H2,1H3,(H,16,17)
InChIKeyPQMRNIBMYPJWTF-UHFFFAOYSA-N
XLogP0.71
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The IUPAC name of 11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione (CID 14403696) is 11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione.
What is the SMILES notation for 11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The canonical SMILES for 11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione is CS(=O)(=O)c1ccc(N2C(=O)C3Cc4nc[nH]c4CN3C2=O)cc1.
What is the InChIKey of 11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
The InChIKey is PQMRNIBMYPJWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-24(22,23)10-4-2-9(3-5-10)19-14(20)13-6-11-12(17-8-16-11)7-18(13)15(19)21/h2-5,8,13H,6-7H2,1H3,(H,16,17).
What are the key properties of 11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione?
11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione has a molecular weight of 346.37 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione is sourced from PubChem (CID 14403696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).