[amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium

C13H11ClN3O5S+ — CID 6348260

IUPAC[amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium
SMILESNC(=[NH+]OS(=O)(=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O5S/c14-10-4-6-12(7-5-10)23(20,21)22-16-13(15)9-2-1-3-11(8-9)17(18)19/h1-8H,(H2,15,16)/p+1
InChIKeyTWTQTJRFFUBHMP-UHFFFAOYSA-O
MW356.77 g/mol
LogP0.35
Rot. Bonds5

About [amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium

[amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium (PubChem CID 6348260) has the molecular formula C13H11ClN3O5S+ and a molecular weight of 356.77 g/mol. Its IUPAC name is [amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium.

Molecular Properties

Compound Name[amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium
PubChem CID6348260
Molecular FormulaC13H11ClN3O5S+
Molecular Weight356.77 g/mol
Exact Mass356.01
IUPAC Name[amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium
SMILESNC(=[NH+]OS(=O)(=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O5S/c14-10-4-6-12(7-5-10)23(20,21)22-16-13(15)9-2-1-3-11(8-9)17(18)19/h1-8H,(H2,15,16)/p+1
InChIKeyTWTQTJRFFUBHMP-UHFFFAOYSA-O
XLogP0.35
TPSA126.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium?
The IUPAC name of [amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium (CID 6348260) is [amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium.
What is the SMILES notation for [amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium?
The canonical SMILES for [amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium is NC(=[NH+]OS(=O)(=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium?
The InChIKey is TWTQTJRFFUBHMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10ClN3O5S/c14-10-4-6-12(7-5-10)23(20,21)22-16-13(15)9-2-1-3-11(8-9)17(18)19/h1-8H,(H2,15,16)/p+1.
What are the key properties of [amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium?
[amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium has a molecular weight of 356.77 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(3-nitrophenyl)methylidene]-(4-chlorophenyl)sulfonyloxyazanium is sourced from PubChem (CID 6348260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).