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

C19H17FN4O6S — CID 2373509

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H17FN4O6S/c20-15-6-5-13(11-17(15)31(27,28)23-7-9-29-10-8-23)19(26)30-12-24-18(25)14-3-1-2-4-16(14)21-22-24/h1-6,11H,7-10,12H2
InChIKeyADOXSFITEJHFOY-UHFFFAOYSA-N
MW448.43 g/mol
LogP0.77
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2373509) has the molecular formula C19H17FN4O6S and a molecular weight of 448.43 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2373509
Molecular FormulaC19H17FN4O6S
Molecular Weight448.43 g/mol
Exact Mass448.09
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H17FN4O6S/c20-15-6-5-13(11-17(15)31(27,28)23-7-9-29-10-8-23)19(26)30-12-24-18(25)14-3-1-2-4-16(14)21-22-24/h1-6,11H,7-10,12H2
InChIKeyADOXSFITEJHFOY-UHFFFAOYSA-N
XLogP0.77
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 2-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 2392189
(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-Morpholin-4-yl-2-oxoethyl) 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 16282559
2-(3-Morpholin-4-ylsulfonylphenyl)-3,1-benzoxazin-4-one
CID 3236240
5-Fluoro-2-(3-(morpholinosulfonyl)benzamido)benzoic acid
CID 44442833
(2-Fluorophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 2538562
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521422
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530525
(2-morpholin-4-yl-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2347982
[2-(4-Fluorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 16290344
(4-Fluorophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 24686097

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2373509) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(OCn1nnc2ccccc2c1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ADOXSFITEJHFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O6S/c20-15-6-5-13(11-17(15)31(27,28)23-7-9-29-10-8-23)19(26)30-12-24-18(25)14-3-1-2-4-16(14)21-22-24/h1-6,11H,7-10,12H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 448.43 g/mol, XLogP of 0.77, 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-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2373509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).