4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide

C16H15N3O2S — CID 118716962

IUPAC4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H15N3O2S/c17-11-14-1-3-15(4-2-14)12-19-10-9-13-5-7-16(8-6-13)22(18,20)21/h1-8,12H,9-10H2,(H2,18,20,21)/b19-12+
InChIKeyWQBXDDIKYFZVQH-XDHOZWIPSA-N
MW313.38 g/mol
LogP1.87
Rot. Bonds5

About 4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide

4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide (PubChem CID 118716962) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide
PubChem CID118716962
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H15N3O2S/c17-11-14-1-3-15(4-2-14)12-19-10-9-13-5-7-16(8-6-13)22(18,20)21/h1-8,12H,9-10H2,(H2,18,20,21)/b19-12+
InChIKeyWQBXDDIKYFZVQH-XDHOZWIPSA-N
XLogP1.87
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide (CID 118716962) is 4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide is N#Cc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide?
The InChIKey is WQBXDDIKYFZVQH-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H15N3O2S/c17-11-14-1-3-15(4-2-14)12-19-10-9-13-5-7-16(8-6-13)22(18,20)21/h1-8,12H,9-10H2,(H2,18,20,21)/b19-12+.
What are the key properties of 4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide?
4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-cyanophenyl)methylideneamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 118716962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).