ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate

C15H13N3O4S2 — CID 22775148

IUPACethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
SMILESCCOC(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C15H13N3O4S2/c1-2-22-15(19)10-6-3-4-7-11(10)18-24(20,21)13-9-5-8-12-14(13)17-23-16-12/h3-9,18H,2H2,1H3
InChIKeyFDQUGXYNKBFCEH-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.67
Rot. Bonds5

About ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate

ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate (PubChem CID 22775148) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
PubChem CID22775148
Molecular FormulaC15H13N3O4S2
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC Nameethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
SMILESCCOC(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C15H13N3O4S2/c1-2-22-15(19)10-6-3-4-7-11(10)18-24(20,21)13-9-5-8-12-14(13)17-23-16-12/h3-9,18H,2H2,1H3
InChIKeyFDQUGXYNKBFCEH-UHFFFAOYSA-N
XLogP2.67
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 22773021
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 177262103
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22209256
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
CID 141141164
2-[(4S)-6-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine
CID 89113552
methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 20856855
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid
CID 10000157
ethyl 2-[(2-methoxy-5-methylphenyl)sulfonylamino]benzoate
CID 95969690
methyl 3-[(2-ethoxycarbonylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate?
The IUPAC name of ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate (CID 22775148) is ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate.
What is the SMILES notation for ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate?
The canonical SMILES for ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate is CCOC(=O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate?
The InChIKey is FDQUGXYNKBFCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c1-2-22-15(19)10-6-3-4-7-11(10)18-24(20,21)13-9-5-8-12-14(13)17-23-16-12/h3-9,18H,2H2,1H3.
What are the key properties of ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate?
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate has a molecular weight of 363.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate is sourced from PubChem (CID 22775148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).