N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide

C13H11N3O4S — CID 6247412

IUPACN'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide
SMILESN/C(=N/S(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4S/c14-13(10-5-4-6-11(9-10)16(17)18)15-21(19,20)12-7-2-1-3-8-12/h1-9H,(H2,14,15)
InChIKeyLJKWNYJRAZCTOO-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.69
Rot. Bonds4

About N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide

N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide (PubChem CID 6247412) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide
PubChem CID6247412
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC NameN'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide
SMILESN/C(=N/S(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4S/c14-13(10-5-4-6-11(9-10)16(17)18)15-21(19,20)12-7-2-1-3-8-12/h1-9H,(H2,14,15)
InChIKeyLJKWNYJRAZCTOO-UHFFFAOYSA-N
XLogP1.69
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide?
The IUPAC name of N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide (CID 6247412) is N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide?
The canonical SMILES for N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide is N/C(=N/S(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide?
The InChIKey is LJKWNYJRAZCTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c14-13(10-5-4-6-11(9-10)16(17)18)15-21(19,20)12-7-2-1-3-8-12/h1-9H,(H2,14,15).
What are the key properties of N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide?
N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide has a molecular weight of 305.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 6247412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).