N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C16H14N6O5S — CID 47784702

IUPACN'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1cccc(-n2cnnn2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N6O5S/c23-16(11-4-5-14-15(8-11)27-7-6-26-14)18-21-28(24,25)13-3-1-2-12(9-13)22-10-17-19-20-22/h1-5,8-10,21H,6-7H2,(H,18,23)
InChIKeyAFPRVVVAZSWGGI-UHFFFAOYSA-N
MW402.39 g/mol
LogP0.06
Rot. Bonds5

About N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 47784702) has the molecular formula C16H14N6O5S and a molecular weight of 402.39 g/mol. Its IUPAC name is N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID47784702
Molecular FormulaC16H14N6O5S
Molecular Weight402.39 g/mol
Exact Mass402.07
IUPAC NameN'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1cccc(-n2cnnn2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14N6O5S/c23-16(11-4-5-14-15(8-11)27-7-6-26-14)18-21-28(24,25)13-3-1-2-12(9-13)22-10-17-19-20-22/h1-5,8-10,21H,6-7H2,(H,18,23)
InChIKeyAFPRVVVAZSWGGI-UHFFFAOYSA-N
XLogP0.06
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-yl)-3-(tetrazol-1-yl)benzamide
CID 862147
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(tetrazol-1-yl)benzamide
CID 51206366
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]benzamide
CID 55992119
N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 18125877
N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 24563390
N'-[(2-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 24650914
N-(1,3-benzodioxol-5-ylmethyl)-3-(tetrazol-1-yl)benzamide
CID 26911241
3-methyl-N-[3-(tetrazol-1-yl)phenyl]sulfonylthiophene-2-carboxamide
CID 78793725
3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473259
N'-(3,4-difluorophenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 8523745
N-[1-(1,3-benzodioxol-5-yl)cyclopentyl]-3-(tetrazol-1-yl)benzamide
CID 95807011
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(tetrazol-1-yl)benzamide
CID 39952228

Frequently Asked Questions

What is the IUPAC name of N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 47784702) is N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(NNS(=O)(=O)c1cccc(-n2cnnn2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is AFPRVVVAZSWGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O5S/c23-16(11-4-5-14-15(8-11)27-7-6-26-14)18-21-28(24,25)13-3-1-2-12(9-13)22-10-17-19-20-22/h1-5,8-10,21H,6-7H2,(H,18,23).
What are the key properties of N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 402.39 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(tetrazol-1-yl)phenyl]sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 47784702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).