N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C9H9N3O4S — CID 43286628

IUPACN-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C9H9N3O4S/c10-11-12-17(13,14)7-2-3-8-9(6-7)16-5-1-4-15-8/h2-3,6H,1,4-5H2
InChIKeyHOJPGFNRQYTTAZ-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.85
Rot. Bonds2

About N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 43286628) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID43286628
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC NameN-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILES[N-]=[N+]=NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C9H9N3O4S/c10-11-12-17(13,14)7-2-3-8-9(6-7)16-5-1-4-15-8/h2-3,6H,1,4-5H2
InChIKeyHOJPGFNRQYTTAZ-UHFFFAOYSA-N
XLogP1.85
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine
CID 64645474
N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 115753938

Frequently Asked Questions

What is the IUPAC name of N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 43286628) is N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is [N-]=[N+]=NS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is HOJPGFNRQYTTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c10-11-12-17(13,14)7-2-3-8-9(6-7)16-5-1-4-15-8/h2-3,6H,1,4-5H2.
What are the key properties of N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 255.25 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-diazo-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 43286628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).