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

C21H28N2O5S — CID 8616538

IUPAC2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H28N2O5S/c24-20(13-21-10-14-6-15(11-21)8-16(7-14)12-21)22-23-29(25,26)17-2-3-18-19(9-17)28-5-1-4-27-18/h2-3,9,14-16,23H,1,4-8,10-13H2,(H,22,24)
InChIKeyLZUPISBVAFEDCJ-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.76
Rot. Bonds5

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

2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide (PubChem CID 8616538) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide.

Molecular Properties

Compound Name2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide
PubChem CID8616538
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H28N2O5S/c24-20(13-21-10-14-6-15(11-21)8-16(7-14)12-21)22-23-29(25,26)17-2-3-18-19(9-17)28-5-1-4-27-18/h2-3,9,14-16,23H,1,4-8,10-13H2,(H,22,24)
InChIKeyLZUPISBVAFEDCJ-UHFFFAOYSA-N
XLogP2.76
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.76
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-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55350530
2-(1-adamantyl)-N'-(3-chloro-4-fluorophenyl)sulfonylacetohydrazide
CID 8616511
N'-(3-acetylphenyl)sulfonyl-2-(1-adamantyl)acetohydrazide
CID 26983030
methyl 5-[[[2-(1-adamantyl)acetyl]amino]sulfamoyl]-2-hydroxybenzoate
CID 55879812
N-(1-adamantyl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 24650458
2-(1-adamantyl)-N'-(4-chloro-2-fluorophenyl)sulfonylacetohydrazide
CID 8616537
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-hydroxybenzohydrazide
CID 8511209
2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
CID 2945373
N'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclopropanecarbohydrazide
CID 8523809
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide
CID 8616962
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide
CID 8523930
2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 35808688

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide?
The IUPAC name of 2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide (CID 8616538) is 2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide.
What is the SMILES notation for 2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide?
The canonical SMILES for 2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide is O=C(CC12CC3CC(CC(C3)C1)C2)NNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide?
The InChIKey is LZUPISBVAFEDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c24-20(13-21-10-14-6-15(11-21)8-16(7-14)12-21)22-23-29(25,26)17-2-3-18-19(9-17)28-5-1-4-27-18/h2-3,9,14-16,23H,1,4-8,10-13H2,(H,22,24).
What are the key properties of 2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide?
2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide has a molecular weight of 420.53 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide is sourced from PubChem (CID 8616538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).