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

C22H19N3O6S — CID 18591780

IUPAC2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCOc1ccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C22H19N3O6S/c1-2-31-19-12-10-17(11-13-19)24-22(26)23(15-16-6-5-7-18(14-16)25(27)28)20-8-3-4-9-21(20)32(24,29)30/h3-14H,2,15H2,1H3
InChIKeyMUXXJVXFLRKSMP-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.33
Rot. Bonds6

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

2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 18591780) has the molecular formula C22H19N3O6S and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID18591780
Molecular FormulaC22H19N3O6S
Molecular Weight453.48 g/mol
Exact Mass453.10
IUPAC Name2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCOc1ccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C22H19N3O6S/c1-2-31-19-12-10-17(11-13-19)24-22(26)23(15-16-6-5-7-18(14-16)25(27)28)20-8-3-4-9-21(20)32(24,29)30/h3-14H,2,15H2,1H3
InChIKeyMUXXJVXFLRKSMP-UHFFFAOYSA-N
XLogP4.33
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 18591780) is 2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CCOc1ccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is MUXXJVXFLRKSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S/c1-2-31-19-12-10-17(11-13-19)24-22(26)23(15-16-6-5-7-18(14-16)25(27)28)20-8-3-4-9-21(20)32(24,29)30/h3-14H,2,15H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 453.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 18591780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).