4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

C21H17N3O4S2 — CID 46369448

IUPAC4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1
InChIInChI=1S/C21H17N3O4S2/c25-24(26)18-12-10-17(11-13-18)15-29-21-22-30(27,28)20-9-5-4-8-19(20)23(21)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyBHKQMTXPOWTDSR-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.59
Rot. Bonds5

About 4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 46369448) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID46369448
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC Name4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1
InChIInChI=1S/C21H17N3O4S2/c25-24(26)18-12-10-17(11-13-18)15-29-21-22-30(27,28)20-9-5-4-8-19(20)23(21)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyBHKQMTXPOWTDSR-UHFFFAOYSA-N
XLogP4.59
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 46369423
4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 22589240
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-phenylacetamide
CID 22589263
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40814476
2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369426
2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one
CID 135592274
1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 23734789
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 2138494
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839482
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2659873
2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507449

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 46369448) is 4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=[N+]([O-])c1ccc(CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is BHKQMTXPOWTDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c25-24(26)18-12-10-17(11-13-18)15-29-21-22-30(27,28)20-9-5-4-8-19(20)23(21)14-16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of 4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 439.52 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 46369448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).