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

C18H20N2O6S — CID 8617321

IUPACN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H20N2O6S/c1-2-24-14-6-4-13(5-7-14)18(21)19-20-27(22,23)15-8-9-16-17(12-15)26-11-3-10-25-16/h4-9,12,20H,2-3,10-11H2,1H3,(H,19,21)
InChIKeyBIDYGNQZSCWSAZ-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.87
Rot. Bonds6

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

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide (PubChem CID 8617321) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide
PubChem CID8617321
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide
SMILESCCOc1ccc(C(=O)NNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C18H20N2O6S/c1-2-24-14-6-4-13(5-7-14)18(21)19-20-27(22,23)15-8-9-16-17(12-15)26-11-3-10-25-16/h4-9,12,20H,2-3,10-11H2,1H3,(H,19,21)
InChIKeyBIDYGNQZSCWSAZ-UHFFFAOYSA-N
XLogP1.87
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,4-dimethylphenyl)sulfonyl-4-ethoxybenzohydrazide
CID 8617249
N'-(4-acetylphenyl)sulfonyl-4-ethoxybenzohydrazide
CID 8617244
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486
N'-(3,5-dichlorophenyl)sulfonyl-4-ethoxybenzohydrazide
CID 8617286
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-hydroxybenzohydrazide
CID 8511209
4-ethoxy-N'-(4-propan-2-ylphenyl)sulfonylbenzohydrazide
CID 8617267
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide
CID 8523930
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide
CID 8616962
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea
CID 2119202
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenoxy]acetamide
CID 25334983
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide?
The IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide (CID 8617321) is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide.
What is the SMILES notation for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide?
The canonical SMILES for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide is CCOc1ccc(C(=O)NNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide?
The InChIKey is BIDYGNQZSCWSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-2-24-14-6-4-13(5-7-14)18(21)19-20-27(22,23)15-8-9-16-17(12-15)26-11-3-10-25-16/h4-9,12,20H,2-3,10-11H2,1H3,(H,19,21).
What are the key properties of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide?
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide has a molecular weight of 392.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide is sourced from PubChem (CID 8617321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).