N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide

C16H15FN2O5S — CID 8523930

IUPACN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccccc1F
InChIInChI=1S/C16H15FN2O5S/c17-13-5-2-1-4-12(13)16(20)18-19-25(21,22)11-6-7-14-15(10-11)24-9-3-8-23-14/h1-2,4-7,10,19H,3,8-9H2,(H,18,20)
InChIKeyILGLSTLOGDTNJH-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.61
Rot. Bonds4

About N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide (PubChem CID 8523930) has the molecular formula C16H15FN2O5S and a molecular weight of 366.37 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide
PubChem CID8523930
Molecular FormulaC16H15FN2O5S
Molecular Weight366.37 g/mol
Exact Mass366.07
IUPAC NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccccc1F
InChIInChI=1S/C16H15FN2O5S/c17-13-5-2-1-4-12(13)16(20)18-19-25(21,22)11-6-7-14-15(10-11)24-9-3-8-23-14/h1-2,4-7,10,19H,3,8-9H2,(H,18,20)
InChIKeyILGLSTLOGDTNJH-UHFFFAOYSA-N
XLogP1.61
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.61
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'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-hydroxybenzohydrazide
CID 8511209
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide
CID 8616962
2-fluoro-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)benzohydrazide
CID 8523938
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide
CID 31324308
N'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide
CID 155019251
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568
N'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)furan-2-carbohydrazide
CID 8616849
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide
CID 8617321
5-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-2-fluorobenzamide
CID 55618964
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 56796477
2-fluoro-N'-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]benzohydrazide
CID 8514954
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide?
The IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide (CID 8523930) is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide.
What is the SMILES notation for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide?
The canonical SMILES for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide is O=C(NNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccccc1F.
What is the InChIKey of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide?
The InChIKey is ILGLSTLOGDTNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5S/c17-13-5-2-1-4-12(13)16(20)18-19-25(21,22)11-6-7-14-15(10-11)24-9-3-8-23-14/h1-2,4-7,10,19H,3,8-9H2,(H,18,20).
What are the key properties of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide?
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide has a molecular weight of 366.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide is sourced from PubChem (CID 8523930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).