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

C17H16N4O5S — CID 2636758

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C17H16N4O5S/c1-20(2)27(24,25)13-7-5-6-12(10-13)17(23)26-11-21-16(22)14-8-3-4-9-15(14)18-19-21/h3-10H,11H2,1-2H3
InChIKeyPECVEDZEKLBUEE-UHFFFAOYSA-N
MW388.41 g/mol
LogP0.86
Rot. Bonds5

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

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate (PubChem CID 2636758) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
PubChem CID2636758
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C17H16N4O5S/c1-20(2)27(24,25)13-7-5-6-12(10-13)17(23)26-11-21-16(22)14-8-3-4-9-15(14)18-19-21/h3-10H,11H2,1-2H3
InChIKeyPECVEDZEKLBUEE-UHFFFAOYSA-N
XLogP0.86
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 2597298
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-[2-(methanesulfonamido)ethyl]benzoate
CID 166435569
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 4839034
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(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529095
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CID 7204399
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42975531
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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate (CID 2636758) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCn2nnc3ccccc3c2=O)c1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate?
The InChIKey is PECVEDZEKLBUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-20(2)27(24,25)13-7-5-6-12(10-13)17(23)26-11-21-16(22)14-8-3-4-9-15(14)18-19-21/h3-10H,11H2,1-2H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate has a molecular weight of 388.41 g/mol, XLogP of 0.86, 5 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 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2636758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).