diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate

C18H17N3O6S2 — CID 22773021

IUPACdiethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NS(=O)(=O)c2cccc3nsnc23)cc(C(=O)OCC)c1
InChIInChI=1S/C18H17N3O6S2/c1-3-26-17(22)11-8-12(18(23)27-4-2)10-13(9-11)21-29(24,25)15-7-5-6-14-16(15)20-28-19-14/h5-10,21H,3-4H2,1-2H3
InChIKeyHZZBPHGAGUANCR-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.85
Rot. Bonds7

About diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate

diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate (PubChem CID 22773021) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate
PubChem CID22773021
Molecular FormulaC18H17N3O6S2
Molecular Weight435.48 g/mol
Exact Mass435.06
IUPAC Namediethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NS(=O)(=O)c2cccc3nsnc23)cc(C(=O)OCC)c1
InChIInChI=1S/C18H17N3O6S2/c1-3-26-17(22)11-8-12(18(23)27-4-2)10-13(9-11)21-29(24,25)15-7-5-6-14-16(15)20-28-19-14/h5-10,21H,3-4H2,1-2H3
InChIKeyHZZBPHGAGUANCR-UHFFFAOYSA-N
XLogP2.85
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 177262103
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-methylbenzoate
CID 22774356
methyl 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-hydroxybenzoate
CID 71612164
N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343951
ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate
CID 5302755
ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate
CID 92661342
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343954
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate (CID 22773021) is diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NS(=O)(=O)c2cccc3nsnc23)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate?
The InChIKey is HZZBPHGAGUANCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S2/c1-3-26-17(22)11-8-12(18(23)27-4-2)10-13(9-11)21-29(24,25)15-7-5-6-14-16(15)20-28-19-14/h5-10,21H,3-4H2,1-2H3.
What are the key properties of diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate?
diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate has a molecular weight of 435.48 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 22773021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).