3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide

C17H16N6O3S2 — CID 137397125

IUPAC3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21
InChIInChI=1S/C17H16N6O3S2/c1-22-12-6-7-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-4-3-5-11(8-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)
InChIKeyDXWSAFVEEKYBBS-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.29
Rot. Bonds3

About 3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide

3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide (PubChem CID 137397125) has the molecular formula C17H16N6O3S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide
PubChem CID137397125
Molecular FormulaC17H16N6O3S2
Molecular Weight416.49 g/mol
Exact Mass416.07
IUPAC Name3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21
InChIInChI=1S/C17H16N6O3S2/c1-22-12-6-7-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-4-3-5-11(8-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)
InChIKeyDXWSAFVEEKYBBS-UHFFFAOYSA-N
XLogP2.29
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide 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 3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide?
The IUPAC name of 3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide (CID 137397125) is 3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide.
What is the SMILES notation for 3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide?
The canonical SMILES for 3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide is CN1C(=O)c2sccc2N(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21.
What is the InChIKey of 3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide?
The InChIKey is DXWSAFVEEKYBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S2/c1-22-12-6-7-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-4-3-5-11(8-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21).
What are the key properties of 3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide?
3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide has a molecular weight of 416.49 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide is sourced from PubChem (CID 137397125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).