2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C20H14FN3O5S — CID 46369426

IUPAC2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H14FN3O5S/c21-15-7-11-16(12-8-15)23-20(25)22(13-14-5-9-17(10-6-14)24(26)27)18-3-1-2-4-19(18)30(23,28)29/h1-12H,13H2
InChIKeyXPTYOWLMJBBVRU-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.07
Rot. Bonds4

About 2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 46369426) has the molecular formula C20H14FN3O5S and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID46369426
Molecular FormulaC20H14FN3O5S
Molecular Weight427.41 g/mol
Exact Mass427.06
IUPAC Name2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H14FN3O5S/c21-15-7-11-16(12-8-15)23-20(25)22(13-14-5-9-17(10-6-14)24(26)27)18-3-1-2-4-19(18)30(23,28)29/h1-12H,13H2
InChIKeyXPTYOWLMJBBVRU-UHFFFAOYSA-N
XLogP4.07
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 46369426) is 2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is O=C1N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is XPTYOWLMJBBVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O5S/c21-15-7-11-16(12-8-15)23-20(25)22(13-14-5-9-17(10-6-14)24(26)27)18-3-1-2-4-19(18)30(23,28)29/h1-12H,13H2.
What are the key properties of 2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 427.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 46369426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).