2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine

C28H24N3O2S2+ — CID 2252692

IUPAC2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)s[n+]2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H24N3O2S2/c1-22-17-19-23(20-18-22)27-29-28(34-30(27)21-35(32,33)26-15-9-4-10-16-26)31(24-11-5-2-6-12-24)25-13-7-3-8-14-25/h2-20H,21H2,1H3/q+1
InChIKeyIHQOMNGPQQHEDJ-UHFFFAOYSA-N
MW498.65 g/mol
LogP6.31
Rot. Bonds7

About 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine

2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 2252692) has the molecular formula C28H24N3O2S2+ and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID2252692
Molecular FormulaC28H24N3O2S2+
Molecular Weight498.65 g/mol
Exact Mass498.13
IUPAC Name2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)s[n+]2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H24N3O2S2/c1-22-17-19-23(20-18-22)27-29-28(34-30(27)21-35(32,33)26-15-9-4-10-16-26)31(24-11-5-2-6-12-24)25-13-7-3-8-14-25/h2-20H,21H2,1H3/q+1
InChIKeyIHQOMNGPQQHEDJ-UHFFFAOYSA-N
XLogP6.31
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine 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 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 2252692) is 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine is Cc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)s[n+]2CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is IHQOMNGPQQHEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N3O2S2/c1-22-17-19-23(20-18-22)27-29-28(34-30(27)21-35(32,33)26-15-9-4-10-16-26)31(24-11-5-2-6-12-24)25-13-7-3-8-14-25/h2-20H,21H2,1H3/q+1.
What are the key properties of 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 498.65 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-3-(4-methylphenyl)-N,N-diphenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 2252692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).