ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate

C16H15N3O4S2 — CID 5302755

IUPACethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)ccc3nsnc23)cc1
InChIInChI=1S/C16H15N3O4S2/c1-3-23-16(20)11-5-7-12(8-6-11)19-25(21,22)15-10(2)4-9-13-14(15)18-24-17-13/h4-9,19H,3H2,1-2H3
InChIKeyJYYHGYWXOUYHQM-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.98
Rot. Bonds5

About ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate

ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate (PubChem CID 5302755) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate
PubChem CID5302755
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC Nameethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)ccc3nsnc23)cc1
InChIInChI=1S/C16H15N3O4S2/c1-3-23-16(20)11-5-7-12(8-6-11)19-25(21,22)15-10(2)4-9-13-14(15)18-24-17-13/h4-9,19H,3H2,1-2H3
InChIKeyJYYHGYWXOUYHQM-UHFFFAOYSA-N
XLogP2.98
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.98
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
ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
CID 7400931
methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 16832090
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
ethyl 4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]benzoate
CID 2236611
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate
CID 90419987
propyl 4-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 2227574
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
ethyl 4-[[2,6-dimethyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)phenyl]sulfonylamino]benzoate
CID 22695222
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate (CID 5302755) is ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)ccc3nsnc23)cc1.
What is the InChIKey of ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate?
The InChIKey is JYYHGYWXOUYHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c1-3-23-16(20)11-5-7-12(8-6-11)19-25(21,22)15-10(2)4-9-13-14(15)18-24-17-13/h4-9,19H,3H2,1-2H3.
What are the key properties of ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate?
ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate has a molecular weight of 377.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonylamino]benzoate is sourced from PubChem (CID 5302755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).