(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate

C19H20N4O5S — CID 2557756

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C19H20N4O5S/c1-3-22(4-2)29(26,27)15-11-9-14(10-12-15)19(25)28-13-23-18(24)16-7-5-6-8-17(16)20-21-23/h5-12H,3-4,13H2,1-2H3
InChIKeyCOAKLSROLGXRCP-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.64
Rot. Bonds7

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate (PubChem CID 2557756) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate
PubChem CID2557756
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C19H20N4O5S/c1-3-22(4-2)29(26,27)15-11-9-14(10-12-15)19(25)28-13-23-18(24)16-7-5-6-8-17(16)20-21-23/h5-12H,3-4,13H2,1-2H3
InChIKeyCOAKLSROLGXRCP-UHFFFAOYSA-N
XLogP1.64
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate (CID 2557756) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate?
The InChIKey is COAKLSROLGXRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-3-22(4-2)29(26,27)15-11-9-14(10-12-15)19(25)28-13-23-18(24)16-7-5-6-8-17(16)20-21-23/h5-12H,3-4,13H2,1-2H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate has a molecular weight of 416.46 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2557756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).