methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate

C14H11N3O5S2 — CID 71612164

IUPACmethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1O
InChIInChI=1S/C14H11N3O5S2/c1-22-14(19)9-6-5-8(7-11(9)18)17-24(20,21)12-4-2-3-10-13(12)16-23-15-10/h2-7,17-18H,1H3
InChIKeyJFFYDPBOOFUOCD-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.98
Rot. Bonds4

About methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate

methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate (PubChem CID 71612164) has the molecular formula C14H11N3O5S2 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate
PubChem CID71612164
Molecular FormulaC14H11N3O5S2
Molecular Weight365.39 g/mol
Exact Mass365.01
IUPAC Namemethyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1O
InChIInChI=1S/C14H11N3O5S2/c1-22-14(19)9-6-5-8(7-11(9)18)17-24(20,21)12-4-2-3-10-13(12)16-23-15-10/h2-7,17-18H,1H3
InChIKeyJFFYDPBOOFUOCD-UHFFFAOYSA-N
XLogP1.98
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118
methyl 4-(2,1,3-benzothiadiazol-4-ylsulfinylamino)-2-hydroxybenzoate
CID 130370086
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate
CID 22774356
diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 22773021
N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343951
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
N-[5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-1,3-benzothiazol-2-yl]acetamide
CID 20971892
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
CID 141141164
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea
CID 46534987

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate?
The IUPAC name of methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate (CID 71612164) is methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate?
The canonical SMILES for methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate is COC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1O.
What is the InChIKey of methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate?
The InChIKey is JFFYDPBOOFUOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S2/c1-22-14(19)9-6-5-8(7-11(9)18)17-24(20,21)12-4-2-3-10-13(12)16-23-15-10/h2-7,17-18H,1H3.
What are the key properties of methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate?
methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate has a molecular weight of 365.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate is sourced from PubChem (CID 71612164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).