N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide

C10H13N3O5S — CID 3265281

IUPACN-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCOC(CNS(=O)(=O)c1cccc2nonc12)OC
InChIInChI=1S/C10H13N3O5S/c1-16-9(17-2)6-11-19(14,15)8-5-3-4-7-10(8)13-18-12-7/h3-5,9,11H,6H2,1-2H3
InChIKeyZFLFVZQDTJYDKG-UHFFFAOYSA-N
MW287.30 g/mol
LogP0.12
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide

N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 3265281) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID3265281
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC NameN-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCOC(CNS(=O)(=O)c1cccc2nonc12)OC
InChIInChI=1S/C10H13N3O5S/c1-16-9(17-2)6-11-19(14,15)8-5-3-4-7-10(8)13-18-12-7/h3-5,9,11H,6H2,1-2H3
InChIKeyZFLFVZQDTJYDKG-UHFFFAOYSA-N
XLogP0.12
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 3265281) is N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide is COC(CNS(=O)(=O)c1cccc2nonc12)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is ZFLFVZQDTJYDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-16-9(17-2)6-11-19(14,15)8-5-3-4-7-10(8)13-18-12-7/h3-5,9,11H,6H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 287.30 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 3265281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).