4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide

C14H13N3O2S — CID 62057983

IUPAC4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
SMILESN#CCc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C14H13N3O2S/c15-10-9-11-1-5-13(6-2-11)17-20(18,19)14-7-3-12(16)4-8-14/h1-8,17H,9,16H2
InChIKeyVAFQHVXEXVOFER-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.14
Rot. Bonds4

About 4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide

4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide (PubChem CID 62057983) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
PubChem CID62057983
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
SMILESN#CCc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C14H13N3O2S/c15-10-9-11-1-5-13(6-2-11)17-20(18,19)14-7-3-12(16)4-8-14/h1-8,17H,9,16H2
InChIKeyVAFQHVXEXVOFER-UHFFFAOYSA-N
XLogP2.14
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 115329223
3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
N-(3-amino-5-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 107334284
N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185250
N-(5-amino-2-fluorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185246
N-[4-(cyanomethyl)phenyl]-6-hydrazinylpyridine-3-sulfonamide
CID 62301362
4-amino-N-[4-(4-aminophenyl)sulfonylphenyl]benzenesulfonamide
CID 13052807
2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide
CID 79203393
3-bromo-4-chloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 106605805

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide (CID 62057983) is 4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide is N#CCc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
The InChIKey is VAFQHVXEXVOFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c15-10-9-11-1-5-13(6-2-11)17-20(18,19)14-7-3-12(16)4-8-14/h1-8,17H,9,16H2.
What are the key properties of 4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide?
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 62057983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).