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

C19H18N4O6S — CID 2566144

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H18N4O6S/c24-18-16-6-1-2-7-17(16)20-21-23(18)13-29-19(25)14-4-3-5-15(12-14)30(26,27)22-8-10-28-11-9-22/h1-7,12H,8-11,13H2
InChIKeyGQJYNQMUEBZCLG-UHFFFAOYSA-N
MW430.44 g/mol
LogP0.63
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2566144) 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 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID2566144
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H18N4O6S/c24-18-16-6-1-2-7-17(16)20-21-23(18)13-29-19(25)14-4-3-5-15(12-14)30(26,27)22-8-10-28-11-9-22/h1-7,12H,8-11,13H2
InChIKeyGQJYNQMUEBZCLG-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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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-morpholin-4-ylsulfonylbenzoate (CID 2566144) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-morpholin-4-ylsulfonylbenzoate is O=C(OCn1nnc2ccccc2c1=O)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is GQJYNQMUEBZCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c24-18-16-6-1-2-7-17(16)20-21-23(18)13-29-19(25)14-4-3-5-15(12-14)30(26,27)22-8-10-28-11-9-22/h1-7,12H,8-11,13H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-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 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2566144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).