4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide

C14H11N3O6S — CID 548637

IUPAC4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C14H11N3O6S/c15-24(20,21)11-3-1-10(2-4-11)16-7-9-5-13-14(23-8-22-13)6-12(9)17(18)19/h1-7H,8H2,(H2,15,20,21)/b16-7+
InChIKeyWVFKMLOFPNCHKK-FRKPEAEDSA-N
MW349.32 g/mol
LogP1.72
Rot. Bonds4

About 4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide

4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide (PubChem CID 548637) has the molecular formula C14H11N3O6S and a molecular weight of 349.32 g/mol. Its IUPAC name is 4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
PubChem CID548637
Molecular FormulaC14H11N3O6S
Molecular Weight349.32 g/mol
Exact Mass349.04
IUPAC Name4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C14H11N3O6S/c15-24(20,21)11-3-1-10(2-4-11)16-7-9-5-13-14(23-8-22-13)6-12(9)17(18)19/h1-7H,8H2,(H2,15,20,21)/b16-7+
InChIKeyWVFKMLOFPNCHKK-FRKPEAEDSA-N
XLogP1.72
TPSA134.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-nitro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 1827300
N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 691620
2,5-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 693760
N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]benzenesulfonohydrazide
CID 5411761
4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 5450736
2-methyl-3-nitro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 1827301
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-4-nitrobenzenesulfonohydrazide
CID 5337694
N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]-3-nitrobenzenesulfonohydrazide
CID 25237239
(3-Methylphenyl)[(6-nitro-1,3-benzodioxol-5-yl)methylene]amine
CID 700609
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-nitrobenzenesulfonamide
CID 229197
2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylene]aniline
CID 826835
4-bromo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 6902844

Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide (CID 548637) is 4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide is NS(=O)(=O)c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of 4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
The InChIKey is WVFKMLOFPNCHKK-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H11N3O6S/c15-24(20,21)11-3-1-10(2-4-11)16-7-9-5-13-14(23-8-22-13)6-12(9)17(18)19/h1-7H,8H2,(H2,15,20,21)/b16-7+.
What are the key properties of 4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide has a molecular weight of 349.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 548637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).