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

C14H12N2O6S — CID 808016

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12N2O6S/c17-16(18)11-3-1-2-4-14(11)23(19,20)15-10-5-6-12-13(9-10)22-8-7-21-12/h1-6,9,15H,7-8H2
InChIKeyICQFBYFLJYHIDF-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.17
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrobenzenesulfonamide (PubChem CID 808016) 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)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrobenzenesulfonamide
PubChem CID808016
Molecular FormulaC14H12N2O6S
Molecular Weight336.32 g/mol
Exact Mass336.04
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12N2O6S/c17-16(18)11-3-1-2-4-14(11)23(19,20)15-10-5-6-12-13(9-10)22-8-7-21-12/h1-6,9,15H,7-8H2
InChIKeyICQFBYFLJYHIDF-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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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrobenzenesulfonamide (CID 808016) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrobenzenesulfonamide?
The InChIKey is ICQFBYFLJYHIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c17-16(18)11-3-1-2-4-14(11)23(19,20)15-10-5-6-12-13(9-10)22-8-7-21-12/h1-6,9,15H,7-8H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrobenzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-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)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 808016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).