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

C14H11N3O6S — CID 25237239

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11N3O6S/c18-17(19)11-2-1-3-12(7-11)24(20,21)16-15-8-10-4-5-13-14(6-10)23-9-22-13/h1-8,16H,9H2/b15-8-
InChIKeyGDLNSRIVSXSFOV-NVNXTCNLSA-N
MW349.32 g/mol
LogP1.64
Rot. Bonds5

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

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 25237239) has the molecular formula C14H11N3O6S and a molecular weight of 349.32 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide
PubChem CID25237239
Molecular FormulaC14H11N3O6S
Molecular Weight349.32 g/mol
Exact Mass349.04
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11N3O6S/c18-17(19)11-2-1-3-12(7-11)24(20,21)16-15-8-10-4-5-13-14(6-10)23-9-22-13/h1-8,16H,9H2/b15-8-
InChIKeyGDLNSRIVSXSFOV-NVNXTCNLSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide (CID 25237239) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is GDLNSRIVSXSFOV-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H11N3O6S/c18-17(19)11-2-1-3-12(7-11)24(20,21)16-15-8-10-4-5-13-14(6-10)23-9-22-13/h1-8,16H,9H2/b15-8-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-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-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 25237239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).