N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide

C14H12N2O6S — CID 702132

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C14H12N2O6S/c17-16(18)11-2-4-12(5-3-11)23(19,20)15-10-1-6-13-14(9-10)22-8-7-21-13/h1-6,9,15H,7-8H2
InChIKeyQVCRZZHRIYFRIS-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.17
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide (PubChem CID 702132) has the molecular formula C14H12N2O6S and a molecular weight of 336.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide
PubChem CID702132
Molecular FormulaC14H12N2O6S
Molecular Weight336.32 g/mol
Exact Mass336.04
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C14H12N2O6S/c17-16(18)11-2-4-12(5-3-11)23(19,20)15-10-1-6-13-14(9-10)22-8-7-21-13/h1-6,9,15H,7-8H2
InChIKeyQVCRZZHRIYFRIS-UHFFFAOYSA-N
XLogP2.17
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 698008
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
CID 732537
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-fluorobenzenesulfonamide
CID 852233
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1129998
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-difluorobenzenesulfonamide
CID 2376193
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)phenyl]acetamide
CID 736378
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 15489351
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxybenzenesulfonamide
CID 852232
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dimethoxybenzenesulfonamide
CID 1076320
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzenesulfonamide
CID 730268
2,3-Dihydro-benzo[1,4]dioxine-6-sulfonic acid (4-sulfamoyl-phenyl)-amide
CID 1129189
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrobenzenesulfonamide
CID 808016

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide (CID 702132) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide?
The InChIKey is QVCRZZHRIYFRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c17-16(18)11-2-4-12(5-3-11)23(19,20)15-10-1-6-13-14(9-10)22-8-7-21-13/h1-6,9,15H,7-8H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide has a molecular weight of 336.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 702132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).