(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate

C19H18N4O6S — CID 3241366

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H18N4O6S/c24-18-16-3-1-2-4-17(16)20-21-23(18)13-29-19(25)14-5-7-15(8-6-14)30(26,27)22-9-11-28-12-10-22/h1-8H,9-13H2
InChIKeyACZBVDMOMJYJPH-UHFFFAOYSA-N
MW430.44 g/mol
LogP0.63
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 3241366) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
PubChem CID3241366
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H18N4O6S/c24-18-16-3-1-2-4-17(16)20-21-23(18)13-29-19(25)14-5-7-15(8-6-14)30(26,27)22-9-11-28-12-10-22/h1-8H,9-13H2
InChIKeyACZBVDMOMJYJPH-UHFFFAOYSA-N
XLogP0.63
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-(diethylsulfamoyl)benzoate
CID 2557756
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-(dimethylsulfamoyl)benzoate
CID 4067295
[2-(N-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2436486
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 3959772
2-(3-Morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one
CID 3236240
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2373509
Benzyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 24687259
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2417532
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 3968956
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 2566144
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2636843

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate (CID 3241366) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate is O=C(OCn1nnc2ccccc2c1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ACZBVDMOMJYJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c24-18-16-3-1-2-4-17(16)20-21-23(18)13-29-19(25)14-5-7-15(8-6-14)30(26,27)22-9-11-28-12-10-22/h1-8H,9-13H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 430.44 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 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 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3241366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).