N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide

C14H13N3O2S — CID 43550814

IUPACN-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(N)cc2C#N)c1
InChIInChI=1S/C14H13N3O2S/c1-10-3-2-4-13(7-10)20(18,19)17-14-6-5-12(16)8-11(14)9-15/h2-8,17H,16H2,1H3
InChIKeyVCYUBNVBJPPQNN-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.25
Rot. Bonds3

About N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide

N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide (PubChem CID 43550814) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide
PubChem CID43550814
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC NameN-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(N)cc2C#N)c1
InChIInChI=1S/C14H13N3O2S/c1-10-3-2-4-13(7-10)20(18,19)17-14-6-5-12(16)8-11(14)9-15/h2-8,17H,16H2,1H3
InChIKeyVCYUBNVBJPPQNN-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-(5-amino-2-fluorophenyl)-3-methylbenzenesulfonamide
CID 16773976
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbenzenesulfonamide
CID 82692234
N-(2,4-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104337
N-(2-cyano-3-fluorophenyl)-3-methylbenzenesulfonamide
CID 43580569
3-amino-N-(2-cyano-3-methylphenyl)benzenesulfonamide
CID 107802519
N-(4-amino-2-cyanophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 54929854
N-(4-amino-2-cyanophenyl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 79988390
4-amino-2-cyano-N-(2-methylphenyl)benzenesulfonamide
CID 43256224
N-(2-amino-5-fluorophenyl)-3-methylbenzenesulfonamide
CID 63258167
N-(2,5-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104321
3-chloro-N-(2-chloro-4-methylphenyl)-4-cyanobenzenesulfonamide
CID 115588624
N-(4-amino-2-cyanophenyl)-1,1-difluoromethanesulfonamide
CID 43550801

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide?
The IUPAC name of N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide (CID 43550814) is N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(N)cc2C#N)c1.
What is the InChIKey of N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide?
The InChIKey is VCYUBNVBJPPQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10-3-2-4-13(7-10)20(18,19)17-14-6-5-12(16)8-11(14)9-15/h2-8,17H,16H2,1H3.
What are the key properties of N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide?
N-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide 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-(4-amino-2-cyanophenyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 43550814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).