(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate

C22H16Cl2N4O6S — CID 25036956

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccccc1NS(=O)(=O)c1cc(C(=O)OCn2nnc3ccccc3c2=O)c(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2N4O6S/c1-33-19-9-5-4-8-18(19)26-35(31,32)20-10-14(15(23)11-16(20)24)22(30)34-12-28-21(29)13-6-2-3-7-17(13)25-27-28/h2-11,26H,12H2,1H3
InChIKeyXZGAZYMBXMGJKX-UHFFFAOYSA-N
MW535.37 g/mol
LogP3.72
Rot. Bonds7

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 25036956) has the molecular formula C22H16Cl2N4O6S and a molecular weight of 535.37 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate
PubChem CID25036956
Molecular FormulaC22H16Cl2N4O6S
Molecular Weight535.37 g/mol
Exact Mass534.02
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccccc1NS(=O)(=O)c1cc(C(=O)OCn2nnc3ccccc3c2=O)c(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2N4O6S/c1-33-19-9-5-4-8-18(19)26-35(31,32)20-10-14(15(23)11-16(20)24)22(30)34-12-28-21(29)13-6-2-3-7-17(13)25-27-28/h2-11,26H,12H2,1H3
InChIKeyXZGAZYMBXMGJKX-UHFFFAOYSA-N
XLogP3.72
TPSA129.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate (CID 25036956) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate is COc1ccccc1NS(=O)(=O)c1cc(C(=O)OCn2nnc3ccccc3c2=O)c(Cl)cc1Cl.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is XZGAZYMBXMGJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O6S/c1-33-19-9-5-4-8-18(19)26-35(31,32)20-10-14(15(23)11-16(20)24)22(30)34-12-28-21(29)13-6-2-3-7-17(13)25-27-28/h2-11,26H,12H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 535.37 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25036956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).