2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

C20H14ClN3O5S — CID 2138494

IUPAC2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2cccc([N+](=O)[O-])c2)c2ccccc2S(=O)(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClN3O5S/c21-15-8-10-16(11-9-15)23-20(25)22(13-14-4-3-5-17(12-14)24(26)27)18-6-1-2-7-19(18)30(23,28)29/h1-12H,13H2
InChIKeyBYAOIQQRMKWZTP-UHFFFAOYSA-N
MW443.87 g/mol
LogP4.58
Rot. Bonds4

About 2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (PubChem CID 2138494) has the molecular formula C20H14ClN3O5S and a molecular weight of 443.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
PubChem CID2138494
Molecular FormulaC20H14ClN3O5S
Molecular Weight443.87 g/mol
Exact Mass443.03
IUPAC Name2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2cccc([N+](=O)[O-])c2)c2ccccc2S(=O)(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClN3O5S/c21-15-8-10-16(11-9-15)23-20(25)22(13-14-4-3-5-17(12-14)24(26)27)18-6-1-2-7-19(18)30(23,28)29/h1-12H,13H2
InChIKeyBYAOIQQRMKWZTP-UHFFFAOYSA-N
XLogP4.58
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 54.58
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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Related Compounds

2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18591780
2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369426
2-(2,5-dimethylphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18560210
2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18590232
4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369395
4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7246399
2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369401
4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 16956426
2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154831417
4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589323
2-(4-ethylphenyl)-4-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7470827
4-[(2-chlorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589286

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (CID 2138494) is 2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is O=C1N(Cc2cccc([N+](=O)[O-])c2)c2ccccc2S(=O)(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The InChIKey is BYAOIQQRMKWZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O5S/c21-15-8-10-16(11-9-15)23-20(25)22(13-14-4-3-5-17(12-14)24(26)27)18-6-1-2-7-19(18)30(23,28)29/h1-12H,13H2.
What are the key properties of 2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one has a molecular weight of 443.87 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 2138494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).