N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C22H16FN3O6S — CID 55477033

IUPACN'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F
InChIInChI=1S/C22H16FN3O6S/c23-15-5-1-4-8-20(15)33-19-10-9-13(26(29)30)11-14(19)21(27)24-25-22(28)18-12-31-16-6-2-3-7-17(16)32-18/h1-11,18H,12H2,(H,24,27)(H,25,28)
InChIKeyCDODUOKDJBTPFK-UHFFFAOYSA-N
MW469.45 g/mol
LogP3.49
Rot. Bonds5

About N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 55477033) has the molecular formula C22H16FN3O6S and a molecular weight of 469.45 g/mol. Its IUPAC name is N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID55477033
Molecular FormulaC22H16FN3O6S
Molecular Weight469.45 g/mol
Exact Mass469.07
IUPAC NameN'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F
InChIInChI=1S/C22H16FN3O6S/c23-15-5-1-4-8-20(15)33-19-10-9-13(26(29)30)11-14(19)21(27)24-25-22(28)18-12-31-16-6-2-3-7-17(16)32-18/h1-11,18H,12H2,(H,24,27)(H,25,28)
InChIKeyCDODUOKDJBTPFK-UHFFFAOYSA-N
XLogP3.49
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55547193
N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24980654
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
(3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7464009
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
N'-(3-hydroxynaphthalene-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 43016628
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide
CID 35352142
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861641
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
CID 55319227
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 55477033) is N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(NNC(=O)C1COc2ccccc2O1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F.
What is the InChIKey of N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is CDODUOKDJBTPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O6S/c23-15-5-1-4-8-20(15)33-19-10-9-13(26(29)30)11-14(19)21(27)24-25-22(28)18-12-31-16-6-2-3-7-17(16)32-18/h1-11,18H,12H2,(H,24,27)(H,25,28).
What are the key properties of N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 469.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 55477033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).