N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C17H13F3N2O4S — CID 51113818

IUPACN'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(NNC(=O)c1ccccc1SC(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13F3N2O4S/c18-17(19,20)27-14-4-2-1-3-11(14)16(24)22-21-15(23)10-5-6-12-13(9-10)26-8-7-25-12/h1-6,9H,7-8H2,(H,21,23)(H,22,24)
InChIKeyWYZVUBXUFMSMEM-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.14
Rot. Bonds3

About N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 51113818) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID51113818
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC NameN'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(NNC(=O)c1ccccc1SC(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13F3N2O4S/c18-17(19,20)27-14-4-2-1-3-11(14)16(24)22-21-15(23)10-5-6-12-13(9-10)26-8-7-25-12/h1-6,9H,7-8H2,(H,21,23)(H,22,24)
InChIKeyWYZVUBXUFMSMEM-UHFFFAOYSA-N
XLogP3.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
CID 47024237
N'-(3,5-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275269
N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55454751
N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275432
N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55464322
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-oxo-1H-quinoline-4-carbohydrazide
CID 9350571
N'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-phenoxypyridine-3-carbohydrazide
CID 51279505
N'-(furan-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9477205
N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275429
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923

Frequently Asked Questions

What is the IUPAC name of N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 51113818) is N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(NNC(=O)c1ccccc1SC(F)(F)F)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is WYZVUBXUFMSMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c18-17(19,20)27-14-4-2-1-3-11(14)16(24)22-21-15(23)10-5-6-12-13(9-10)26-8-7-25-12/h1-6,9H,7-8H2,(H,21,23)(H,22,24).
What are the key properties of N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 398.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 51113818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).