N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide

C21H17N7O4S3 — CID 44818237

IUPACN-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide
SMILESCSC(=NS(=O)(=O)c1ccc(Nc2nn3c(=O)c4cnn(-c5ccccc5)c4nc3o2)cc1)SC
InChIInChI=1S/C21H17N7O4S3/c1-33-21(34-2)26-35(30,31)15-10-8-13(9-11-15)23-19-25-28-18(29)16-12-22-27(14-6-4-3-5-7-14)17(16)24-20(28)32-19/h3-12H,1-2H3,(H,23,25)
InChIKeyGEPWZPNCLFBQMC-UHFFFAOYSA-N
MW527.61 g/mol
LogP3.54
Rot. Bonds5

About N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide

N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide (PubChem CID 44818237) has the molecular formula C21H17N7O4S3 and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide
PubChem CID44818237
Molecular FormulaC21H17N7O4S3
Molecular Weight527.61 g/mol
Exact Mass527.05
IUPAC NameN-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide
SMILESCSC(=NS(=O)(=O)c1ccc(Nc2nn3c(=O)c4cnn(-c5ccccc5)c4nc3o2)cc1)SC
InChIInChI=1S/C21H17N7O4S3/c1-33-21(34-2)26-35(30,31)15-10-8-13(9-11-15)23-19-25-28-18(29)16-12-22-27(14-6-4-3-5-7-14)17(16)24-20(28)32-19/h3-12H,1-2H3,(H,23,25)
InChIKeyGEPWZPNCLFBQMC-UHFFFAOYSA-N
XLogP3.54
TPSA136.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-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 N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide?
The IUPAC name of N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide (CID 44818237) is N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide?
The canonical SMILES for N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide is CSC(=NS(=O)(=O)c1ccc(Nc2nn3c(=O)c4cnn(-c5ccccc5)c4nc3o2)cc1)SC.
What is the InChIKey of N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide?
The InChIKey is GEPWZPNCLFBQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O4S3/c1-33-21(34-2)26-35(30,31)15-10-8-13(9-11-15)23-19-25-28-18(29)16-12-22-27(14-6-4-3-5-7-14)17(16)24-20(28)32-19/h3-12H,1-2H3,(H,23,25).
What are the key properties of N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide?
N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide has a molecular weight of 527.61 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(methylsulfanyl)methylidene]-4-[(2-oxo-6-phenyl-10-oxa-1,5,6,8,12-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-11-yl)amino]benzenesulfonamide is sourced from PubChem (CID 44818237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).