4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide

C15H13N3O2S — CID 164672720

IUPAC4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C15H13N3O2S/c1-12(14-5-3-2-4-6-14)17-18-21(19,20)15-9-7-13(11-16)8-10-15/h2-10,18H,1H3/b17-12+
InChIKeyXQEFCXYBFFHFOM-SFQUDFHCSA-N
MW299.36 g/mol
LogP2.26
Rot. Bonds4

About 4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide

4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide (PubChem CID 164672720) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide
PubChem CID164672720
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C15H13N3O2S/c1-12(14-5-3-2-4-6-14)17-18-21(19,20)15-9-7-13(11-16)8-10-15/h2-10,18H,1H3/b17-12+
InChIKeyXQEFCXYBFFHFOM-SFQUDFHCSA-N
XLogP2.26
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide (CID 164672720) is 4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide is C/C(=N\NS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of 4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide?
The InChIKey is XQEFCXYBFFHFOM-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-12(14-5-3-2-4-6-14)17-18-21(19,20)15-9-7-13(11-16)8-10-15/h2-10,18H,1H3/b17-12+.
What are the key properties of 4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide?
4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide has a molecular weight of 299.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(E)-1-phenylethylideneamino]benzenesulfonamide is sourced from PubChem (CID 164672720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).