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

C15H13N3O6S — CID 25237447

IUPACN-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O6S/c1-10(11-2-7-14-15(8-11)24-9-23-14)16-17-25(21,22)13-5-3-12(4-6-13)18(19)20/h2-8,17H,9H2,1H3/b16-10+
InChIKeyAXPITIZLRNGWOI-MHWRWJLKSA-N
MW363.35 g/mol
LogP2.03
Rot. Bonds5

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

N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide (PubChem CID 25237447) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide
PubChem CID25237447
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC NameN-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O6S/c1-10(11-2-7-14-15(8-11)24-9-23-14)16-17-25(21,22)13-5-3-12(4-6-13)18(19)20/h2-8,17H,9H2,1H3/b16-10+
InChIKeyAXPITIZLRNGWOI-MHWRWJLKSA-N
XLogP2.03
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.03
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-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide (CID 25237447) is N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide is C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide?
The InChIKey is AXPITIZLRNGWOI-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H13N3O6S/c1-10(11-2-7-14-15(8-11)24-9-23-14)16-17-25(21,22)13-5-3-12(4-6-13)18(19)20/h2-8,17H,9H2,1H3/b16-10+.
What are the key properties of N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide?
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide has a molecular weight of 363.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 25237447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).