4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide

C14H11N3O4S — CID 2151543

IUPAC4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C14H11N3O4S/c18-17(19)12-7-5-11(6-8-12)9-16-10-15-22(20,21)14-4-2-1-3-13(14)16/h1-8,10H,9H2
InChIKeyRLFAZIPVPDEFPH-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.33
Rot. Bonds3

About 4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide

4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 2151543) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID2151543
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C14H11N3O4S/c18-17(19)12-7-5-11(6-8-12)9-16-10-15-22(20,21)14-4-2-1-3-13(14)16/h1-8,10H,9H2
InChIKeyRLFAZIPVPDEFPH-UHFFFAOYSA-N
XLogP2.33
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide 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-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide (CID 2151543) is 4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide is O=[N+]([O-])c1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is RLFAZIPVPDEFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c18-17(19)12-7-5-11(6-8-12)9-16-10-15-22(20,21)14-4-2-1-3-13(14)16/h1-8,10H,9H2.
What are the key properties of 4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 317.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 2151543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).