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

C14H14N2O6S — CID 8616962

IUPACN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccco1
InChIInChI=1S/C14H14N2O6S/c17-14(12-3-1-6-21-12)15-16-23(18,19)10-4-5-11-13(9-10)22-8-2-7-20-11/h1,3-6,9,16H,2,7-8H2,(H,15,17)
InChIKeyDCUSOQSQJNKTLO-UHFFFAOYSA-N
MW338.34 g/mol
LogP1.06
Rot. Bonds4

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

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide (PubChem CID 8616962) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide
PubChem CID8616962
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccco1
InChIInChI=1S/C14H14N2O6S/c17-14(12-3-1-6-21-12)15-16-23(18,19)10-4-5-11-13(9-10)22-8-2-7-20-11/h1,3-6,9,16H,2,7-8H2,(H,15,17)
InChIKeyDCUSOQSQJNKTLO-UHFFFAOYSA-N
XLogP1.06
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.06
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'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)furan-2-carbohydrazide
CID 8616849
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-hydroxybenzohydrazide
CID 8511209
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide
CID 8523930
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide
CID 31324308
N'-(furan-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9477205
N'-(3,5-dichlorophenyl)sulfonylfuran-2-carbohydrazide
CID 8616927
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide
CID 8617321
N'-(4-hydroxy-3-nitrophenyl)sulfonylfuran-2-carbohydrazide
CID 43001007
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568
N'-[3-(trifluoromethyl)phenyl]sulfonylfuran-2-carbohydrazide
CID 8616858
N'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclopropanecarbohydrazide
CID 8523809
2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide
CID 8616538

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide?
The IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide (CID 8616962) is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide.
What is the SMILES notation for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide?
The canonical SMILES for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide is O=C(NNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccco1.
What is the InChIKey of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide?
The InChIKey is DCUSOQSQJNKTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c17-14(12-3-1-6-21-12)15-16-23(18,19)10-4-5-11-13(9-10)22-8-2-7-20-11/h1,3-6,9,16H,2,7-8H2,(H,15,17).
What are the key properties of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide?
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide has a molecular weight of 338.34 g/mol, XLogP of 1.06, 4 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)furan-2-carbohydrazide is sourced from PubChem (CID 8616962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).