N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide

C14H13N3O2S — CID 29287347

IUPACN-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1N
InChIInChI=1S/C14H13N3O2S/c1-10-6-7-12(8-13(10)16)17-20(18,19)14-5-3-2-4-11(14)9-15/h2-8,17H,16H2,1H3
InChIKeyATHXQMYKEVOHCP-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.25
Rot. Bonds3

About N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide

N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide (PubChem CID 29287347) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide
PubChem CID29287347
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC NameN-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1N
InChIInChI=1S/C14H13N3O2S/c1-10-6-7-12(8-13(10)16)17-20(18,19)14-5-3-2-4-11(14)9-15/h2-8,17H,16H2,1H3
InChIKeyATHXQMYKEVOHCP-UHFFFAOYSA-N
XLogP2.25
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methylphenyl)-2-methylbenzenesulfonamide
CID 39375386
N-(3-amino-2,6-dimethylphenyl)-2-cyanobenzenesulfonamide
CID 29271568
N-(6-amino-2,3-dimethylphenyl)-2-cyanobenzenesulfonamide
CID 43550582
N-(3-amino-4-methylphenyl)-4-cyano-2-methylbenzenesulfonamide
CID 106996459
N-(4-acetylphenyl)-2-cyanobenzenesulfonamide
CID 40655133
N-(2-amino-4,6-dibromophenyl)-2-cyanobenzenesulfonamide
CID 43550675
2-cyano-N-pyrimidin-5-ylbenzenesulfonamide
CID 104856654
2-cyano-N-(3-ethyl-4-methoxyphenyl)benzenesulfonamide
CID 110777228
3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
CID 43347895
N-(2-amino-4-fluorophenyl)-2-cyanobenzenesulfonamide
CID 28522075
2-cyano-N-(2-fluoro-6-methylphenyl)benzenesulfonamide
CID 104705303
N-(3-amino-4-fluorophenyl)-5-chloro-2-cyanobenzenesulfonamide
CID 43604886

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide?
The IUPAC name of N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide (CID 29287347) is N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide.
What is the SMILES notation for N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide?
The canonical SMILES for N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1N.
What is the InChIKey of N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide?
The InChIKey is ATHXQMYKEVOHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10-6-7-12(8-13(10)16)17-20(18,19)14-5-3-2-4-11(14)9-15/h2-8,17H,16H2,1H3.
What are the key properties of N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide?
N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide is sourced from PubChem (CID 29287347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).