N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide

C14H12N2O6S — CID 591042

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O6S/c17-16(18)11-3-1-2-4-14(11)23(19,20)15-8-10-5-6-12-13(7-10)22-9-21-12/h1-7,15H,8-9H2
InChIKeyVDHVGFVAVSRBES-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.80
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide (PubChem CID 591042) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
PubChem CID591042
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O6S/c17-16(18)11-3-1-2-4-14(11)23(19,20)15-8-10-5-6-12-13(7-10)22-9-21-12/h1-7,15H,8-9H2
InChIKeyVDHVGFVAVSRBES-UHFFFAOYSA-N
XLogP1.80
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.80
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

N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 57404654
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2442893
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
N-(1,3-benzodioxol-5-ylmethyl)quinoline-8-sulfonamide
CID 2056026
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate
CID 9160469
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-phenylpyrazole-4-sulfonamide
CID 42345419
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide
CID 1075102

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide (CID 591042) is N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide?
The InChIKey is VDHVGFVAVSRBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c17-16(18)11-3-1-2-4-14(11)23(19,20)15-8-10-5-6-12-13(7-10)22-9-21-12/h1-7,15H,8-9H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide has a molecular weight of 336.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 591042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).