N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide

C13H11N3O5S — CID 11508036

IUPACN-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide
SMILESO=C(Nc1ccc2c(c1)NS(=O)(=O)N2)c1ccc(O)c(O)c1
InChIInChI=1S/C13H11N3O5S/c17-11-4-1-7(5-12(11)18)13(19)14-8-2-3-9-10(6-8)16-22(20,21)15-9/h1-6,15-18H,(H,14,19)
InChIKeyMXCTXRDCGTUZOZ-UHFFFAOYSA-N
MW321.31 g/mol
LogP1.43
Rot. Bonds2

About N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide

N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide (PubChem CID 11508036) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide
PubChem CID11508036
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC NameN-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide
SMILESO=C(Nc1ccc2c(c1)NS(=O)(=O)N2)c1ccc(O)c(O)c1
InChIInChI=1S/C13H11N3O5S/c17-11-4-1-7(5-12(11)18)13(19)14-8-2-3-9-10(6-8)16-22(20,21)15-9/h1-6,15-18H,(H,14,19)
InChIKeyMXCTXRDCGTUZOZ-UHFFFAOYSA-N
XLogP1.43
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide (CID 11508036) is N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide is O=C(Nc1ccc2c(c1)NS(=O)(=O)N2)c1ccc(O)c(O)c1.
What is the InChIKey of N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide?
The InChIKey is MXCTXRDCGTUZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c17-11-4-1-7(5-12(11)18)13(19)14-8-2-3-9-10(6-8)16-22(20,21)15-9/h1-6,15-18H,(H,14,19).
What are the key properties of N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide?
N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide has a molecular weight of 321.31 g/mol, XLogP of 1.43, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dioxo-1,3-dihydro-2λ6,1,3-benzothiadiazol-5-yl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 11508036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).