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

C15H14N2O6S — CID 100522840

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6S/c1-16(11-5-6-14-15(10-11)23-8-7-22-14)24(20,21)13-4-2-3-12(9-13)17(18)19/h2-6,9-10H,7-8H2,1H3
InChIKeyXABRLLULOHCKMD-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.19
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 100522840) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID100522840
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6S/c1-16(11-5-6-14-15(10-11)23-8-7-22-14)24(20,21)13-4-2-3-12(9-13)17(18)19/h2-6,9-10H,7-8H2,1H3
InChIKeyXABRLLULOHCKMD-UHFFFAOYSA-N
XLogP2.19
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
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

N-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520963
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 99841938
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluoro-N,3-dimethylbenzenesulfonamide
CID 110752869
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100528191
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 95969458
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515
5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 5263628
N-(1,3-benzodioxol-5-yl)-4-chloro-N-methylbenzenesulfonamide
CID 95969443
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99695445

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide (CID 100522840) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide is CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XABRLLULOHCKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-16(11-5-6-14-15(10-11)23-8-7-22-14)24(20,21)13-4-2-3-12(9-13)17(18)19/h2-6,9-10H,7-8H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 350.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 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)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 100522840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).