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

C14H11N3O6S — CID 5341174

IUPACN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/NS(=O)(=O)c1ccccc1)OCO2
InChIInChI=1S/C14H11N3O6S/c18-17(19)12-7-14-13(22-9-23-14)6-10(12)8-15-16-24(20,21)11-4-2-1-3-5-11/h1-8,16H,9H2/b15-8+
InChIKeyBUQPFHIBEGILDW-OVCLIPMQSA-N
MW349.32 g/mol
LogP1.64
Rot. Bonds5

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

N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide (PubChem CID 5341174) has the molecular formula C14H11N3O6S and a molecular weight of 349.32 g/mol. Its IUPAC name is N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
PubChem CID5341174
Molecular FormulaC14H11N3O6S
Molecular Weight349.32 g/mol
Exact Mass349.04
IUPAC NameN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/NS(=O)(=O)c1ccccc1)OCO2
InChIInChI=1S/C14H11N3O6S/c18-17(19)12-7-14-13(22-9-23-14)6-10(12)8-15-16-24(20,21)11-4-2-1-3-5-11/h1-8,16H,9H2/b15-8+
InChIKeyBUQPFHIBEGILDW-OVCLIPMQSA-N
XLogP1.64
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 51.64
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'-[(1Z)-1-(1,3-benzodioxol-5-yl)ethylidene]-3-nitrobenzenesulfonohydrazide
CID 25237451
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide (CID 5341174) is N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide is O=[N+]([O-])c1cc2c(cc1/C=N/NS(=O)(=O)c1ccccc1)OCO2.
What is the InChIKey of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
The InChIKey is BUQPFHIBEGILDW-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N3O6S/c18-17(19)12-7-14-13(22-9-23-14)6-10(12)8-15-16-24(20,21)11-4-2-1-3-5-11/h1-8,16H,9H2/b15-8+.
What are the key properties of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide?
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide has a molecular weight of 349.32 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 5341174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).