(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate

C21H13Cl2FN4O5S — CID 25040690

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl
InChIInChI=1S/C21H13Cl2FN4O5S/c22-14-10-15(23)19(34(31,32)26-18-8-4-2-6-16(18)24)9-13(14)21(30)33-11-28-20(29)12-5-1-3-7-17(12)25-27-28/h1-10,26H,11H2
InChIKeyLRQZQXLOGYSGDQ-UHFFFAOYSA-N
MW523.33 g/mol
LogP3.85
Rot. Bonds6

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate (PubChem CID 25040690) has the molecular formula C21H13Cl2FN4O5S and a molecular weight of 523.33 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
PubChem CID25040690
Molecular FormulaC21H13Cl2FN4O5S
Molecular Weight523.33 g/mol
Exact Mass522.00
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl
InChIInChI=1S/C21H13Cl2FN4O5S/c22-14-10-15(23)19(34(31,32)26-18-8-4-2-6-16(18)24)9-13(14)21(30)33-11-28-20(29)12-5-1-3-7-17(12)25-27-28/h1-10,26H,11H2
InChIKeyLRQZQXLOGYSGDQ-UHFFFAOYSA-N
XLogP3.85
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-methoxyphenyl)sulfamoyl]benzoate
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CID 9009940
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 9270857
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 16533132
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 4816410
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
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(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 46641533
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954315
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chlorothiophene-2-carboxylate
CID 8024645
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate
CID 2344436

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate (CID 25040690) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate is O=C(OCn1nnc2ccccc2c1=O)c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is LRQZQXLOGYSGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN4O5S/c22-14-10-15(23)19(34(31,32)26-18-8-4-2-6-16(18)24)9-13(14)21(30)33-11-28-20(29)12-5-1-3-7-17(12)25-27-28/h1-10,26H,11H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 523.33 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 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 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25040690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).