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

C18H17FN2O4S — CID 55454751

IUPACN'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(CCSc1ccccc1F)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17FN2O4S/c19-13-3-1-2-4-16(13)26-10-7-17(22)20-21-18(23)12-5-6-14-15(11-12)25-9-8-24-14/h1-6,11H,7-10H2,(H,20,22)(H,21,23)
InChIKeyBWFGPYYPIGRCRF-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.54
Rot. Bonds5

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

N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 55454751) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID55454751
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC NameN'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(CCSc1ccccc1F)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17FN2O4S/c19-13-3-1-2-4-16(13)26-10-7-17(22)20-21-18(23)12-5-6-14-15(11-12)25-9-8-24-14/h1-6,11H,7-10H2,(H,20,22)(H,21,23)
InChIKeyBWFGPYYPIGRCRF-UHFFFAOYSA-N
XLogP2.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.54
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'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
N'-[2-(trifluoromethylsulfanyl)benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51113818
N'-(3,5-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275269
N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275429
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-(3,4-dihydro-2H-chromen-4-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 18096155
N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 8624241
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 4789099
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 2606684
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutyl]benzamide
CID 39761126
N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55772952

Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 55454751) is N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(CCSc1ccccc1F)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is BWFGPYYPIGRCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c19-13-3-1-2-4-16(13)26-10-7-17(22)20-21-18(23)12-5-6-14-15(11-12)25-9-8-24-14/h1-6,11H,7-10H2,(H,20,22)(H,21,23).
What are the key properties of N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 376.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 55454751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).