5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C25H20N5O4S3+ — CID 11250792

IUPAC5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cccc3-c3ccccc3)cc2)s1
InChIInChI=1S/C25H20N5O4S3/c26-36(31,32)25-28-27-24(35-25)29-37(33,34)21-16-14-20(15-17-21)30-22(18-8-3-1-4-9-18)12-7-13-23(30)19-10-5-2-6-11-19/h1-17H,(H,27,29)(H2,26,31,32)/q+1
InChIKeyOZFRFGQPSWWRFN-UHFFFAOYSA-N
MW550.67 g/mol
LogP3.60
Rot. Bonds7

About 5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 11250792) has the molecular formula C25H20N5O4S3+ and a molecular weight of 550.67 g/mol. Its IUPAC name is 5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID11250792
Molecular FormulaC25H20N5O4S3+
Molecular Weight550.67 g/mol
Exact Mass550.07
IUPAC Name5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cccc3-c3ccccc3)cc2)s1
InChIInChI=1S/C25H20N5O4S3/c26-36(31,32)25-28-27-24(35-25)29-37(33,34)21-16-14-20(15-17-21)30-22(18-8-3-1-4-9-18)12-7-13-23(30)19-10-5-2-6-11-19/h1-17H,(H,27,29)(H2,26,31,32)/q+1
InChIKeyOZFRFGQPSWWRFN-UHFFFAOYSA-N
XLogP3.60
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.67
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide 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 5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 11250792) is 5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cccc3-c3ccccc3)cc2)s1.
What is the InChIKey of 5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is OZFRFGQPSWWRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N5O4S3/c26-36(31,32)25-28-27-24(35-25)29-37(33,34)21-16-14-20(15-17-21)30-22(18-8-3-1-4-9-18)12-7-13-23(30)19-10-5-2-6-11-19/h1-17H,(H,27,29)(H2,26,31,32)/q+1.
What are the key properties of 5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 550.67 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 11250792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).