2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide

C17H15ClN2O4S — CID 4805905

IUPAC2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
SMILESO=C(CSc1ccc2c(c1)OCCO2)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C17H15ClN2O4S/c18-13-4-2-1-3-12(13)17(22)20-19-16(21)10-25-11-5-6-14-15(9-11)24-8-7-23-14/h1-6,9H,7-8,10H2,(H,19,21)(H,20,22)
InChIKeyDQHAEPPLFLPBNG-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.66
Rot. Bonds4

About 2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide

2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide (PubChem CID 4805905) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is 2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
PubChem CID4805905
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Name2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
SMILESO=C(CSc1ccc2c(c1)OCCO2)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C17H15ClN2O4S/c18-13-4-2-1-3-12(13)17(22)20-19-16(21)10-25-11-5-6-14-15(9-11)24-8-7-23-14/h1-6,9H,7-8,10H2,(H,19,21)(H,20,22)
InChIKeyDQHAEPPLFLPBNG-UHFFFAOYSA-N
XLogP2.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.66
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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 2606684
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 7907286
N'-[2-(4-tert-butylphenyl)sulfanylacetyl]-2-chlorobenzohydrazide
CID 35930229
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-2-(2-fluorophenoxy)acetohydrazide
CID 7809043
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide
CID 17454038
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
CID 55370068
N-(3-amino-3-oxopropyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]benzamide
CID 56573053
2-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 35929032
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 9418304
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809
2-chloro-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 51140256
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,1-diphenylethyl)acetamide
CID 56522785

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide (CID 4805905) is 2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide?
The canonical SMILES for 2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide is O=C(CSc1ccc2c(c1)OCCO2)NNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide?
The InChIKey is DQHAEPPLFLPBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c18-13-4-2-1-3-12(13)17(22)20-19-16(21)10-25-11-5-6-14-15(9-11)24-8-7-23-14/h1-6,9H,7-8,10H2,(H,19,21)(H,20,22).
What are the key properties of 2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide?
2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide has a molecular weight of 378.84 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide is sourced from PubChem (CID 4805905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).