diamino sulfate;N-phenylaniline

C12H15N3O4S — CID 21071865

IUPACdiamino sulfate;N-phenylaniline
SMILESNOS(=O)(=O)ON.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.H4N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-7(3,4)6-2/h1-10,13H;1-2H2
InChIKeyGAFSPHCTFZXBRN-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.44
Rot. Bonds4

About diamino sulfate;N-phenylaniline

diamino sulfate;N-phenylaniline (PubChem CID 21071865) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is diamino sulfate;N-phenylaniline.

Molecular Properties

Compound Namediamino sulfate;N-phenylaniline
PubChem CID21071865
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Namediamino sulfate;N-phenylaniline
SMILESNOS(=O)(=O)ON.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.H4N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-7(3,4)6-2/h1-10,13H;1-2H2
InChIKeyGAFSPHCTFZXBRN-UHFFFAOYSA-N
XLogP1.44
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diamino sulfate;N-phenylaniline?
The IUPAC name of diamino sulfate;N-phenylaniline (CID 21071865) is diamino sulfate;N-phenylaniline.
What is the SMILES notation for diamino sulfate;N-phenylaniline?
The canonical SMILES for diamino sulfate;N-phenylaniline is NOS(=O)(=O)ON.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of diamino sulfate;N-phenylaniline?
The InChIKey is GAFSPHCTFZXBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.H4N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-7(3,4)6-2/h1-10,13H;1-2H2.
What are the key properties of diamino sulfate;N-phenylaniline?
diamino sulfate;N-phenylaniline has a molecular weight of 297.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diamino sulfate;N-phenylaniline is sourced from PubChem (CID 21071865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).