4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide

C14H11N3O6S2 — CID 118705782

IUPAC4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(S(=O)(=O)c3ccccc3)no[n+]2[O-])cc1
InChIInChI=1S/C14H11N3O6S2/c15-25(21,22)12-8-6-10(7-9-12)13-14(16-23-17(13)18)24(19,20)11-4-2-1-3-5-11/h1-9H,(H2,15,21,22)
InChIKeySORVBQVNXDELSF-UHFFFAOYSA-N
MW381.39 g/mol
LogP0.46
Rot. Bonds4

About 4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide

4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide (PubChem CID 118705782) has the molecular formula C14H11N3O6S2 and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide
PubChem CID118705782
Molecular FormulaC14H11N3O6S2
Molecular Weight381.39 g/mol
Exact Mass381.01
IUPAC Name4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(S(=O)(=O)c3ccccc3)no[n+]2[O-])cc1
InChIInChI=1S/C14H11N3O6S2/c15-25(21,22)12-8-6-10(7-9-12)13-14(16-23-17(13)18)24(19,20)11-4-2-1-3-5-11/h1-9H,(H2,15,21,22)
InChIKeySORVBQVNXDELSF-UHFFFAOYSA-N
XLogP0.46
TPSA147.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]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 4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide (CID 118705782) is 4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2c(S(=O)(=O)c3ccccc3)no[n+]2[O-])cc1.
What is the InChIKey of 4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide?
The InChIKey is SORVBQVNXDELSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6S2/c15-25(21,22)12-8-6-10(7-9-12)13-14(16-23-17(13)18)24(19,20)11-4-2-1-3-5-11/h1-9H,(H2,15,21,22).
What are the key properties of 4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide?
4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide has a molecular weight of 381.39 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]benzenesulfonamide is sourced from PubChem (CID 118705782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).