N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

C13H15N5O3S2 — CID 122557372

IUPACN-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)(C)c1noc(CNS(=O)(=O)c2cccc3nsnc23)n1
InChIInChI=1S/C13H15N5O3S2/c1-13(2,3)12-15-10(21-16-12)7-14-23(19,20)9-6-4-5-8-11(9)18-22-17-8/h4-6,14H,7H2,1-3H3
InChIKeyKIJXTDRHQCLMDE-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.85
Rot. Bonds4

About N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 122557372) has the molecular formula C13H15N5O3S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID122557372
Molecular FormulaC13H15N5O3S2
Molecular Weight353.43 g/mol
Exact Mass353.06
IUPAC NameN-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)(C)c1noc(CNS(=O)(=O)c2cccc3nsnc23)n1
InChIInChI=1S/C13H15N5O3S2/c1-13(2,3)12-15-10(21-16-12)7-14-23(19,20)9-6-4-5-8-11(9)18-22-17-8/h4-6,14H,7H2,1-3H3
InChIKeyKIJXTDRHQCLMDE-UHFFFAOYSA-N
XLogP1.85
TPSA110.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 122557372) is N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is CC(C)(C)c1noc(CNS(=O)(=O)c2cccc3nsnc23)n1.
What is the InChIKey of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is KIJXTDRHQCLMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S2/c1-13(2,3)12-15-10(21-16-12)7-14-23(19,20)9-6-4-5-8-11(9)18-22-17-8/h4-6,14H,7H2,1-3H3.
What are the key properties of N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 353.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 122557372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).