N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide

C14H11N3O6S — CID 5337694

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H11N3O6S/c18-17(19)11-2-4-12(5-3-11)24(20,21)16-15-8-10-1-6-13-14(7-10)23-9-22-13/h1-8,16H,9H2/b15-8+
InChIKeyFLTROOVWBOUPBM-OVCLIPMQSA-N
MW349.32 g/mol
LogP1.64
Rot. Bonds5

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide (PubChem CID 5337694) has the molecular formula C14H11N3O6S and a molecular weight of 349.32 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide
PubChem CID5337694
Molecular FormulaC14H11N3O6S
Molecular Weight349.32 g/mol
Exact Mass349.04
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H11N3O6S/c18-17(19)11-2-4-12(5-3-11)24(20,21)16-15-8-10-1-6-13-14(7-10)23-9-22-13/h1-8,16H,9H2/b15-8+
InChIKeyFLTROOVWBOUPBM-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

N'-[(1Z)-1-(1,3-benzodioxol-5-yl)ethylidene]-3-nitrobenzenesulfonohydrazide
CID 25237451
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
4-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9648826
4-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-3-nitro-benzenesulfonamide
CID 9649961
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 135520043
N'-[(Z)-1,3-benzodioxol-5-ylmethylidene]-3-nitrobenzenesulfonohydrazide
CID 25237239
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-nitrobenzenesulfonamide
CID 229197
4-[(3,4-Dimethoxy-benzylidene)-amino]-benzenesulfonamide
CID 404323
4-bromo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 6902844
4-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 9669790
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 9675877

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide (CID 5337694) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide?
The InChIKey is FLTROOVWBOUPBM-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N3O6S/c18-17(19)11-2-4-12(5-3-11)24(20,21)16-15-8-10-1-6-13-14(7-10)23-9-22-13/h1-8,16H,9H2/b15-8+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide 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)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 5337694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).