3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide

C15H15N3O2S — CID 28522562

IUPAC3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccccc2C#N)cc(N)c1C
InChIInChI=1S/C15H15N3O2S/c1-10-7-13(8-14(17)11(10)2)21(19,20)18-15-6-4-3-5-12(15)9-16/h3-8,18H,17H2,1-2H3
InChIKeyVPQMLESDKBNYFR-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.56
Rot. Bonds3

About 3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide

3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide (PubChem CID 28522562) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide
PubChem CID28522562
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccccc2C#N)cc(N)c1C
InChIInChI=1S/C15H15N3O2S/c1-10-7-13(8-14(17)11(10)2)21(19,20)18-15-6-4-3-5-12(15)9-16/h3-8,18H,17H2,1-2H3
InChIKeyVPQMLESDKBNYFR-UHFFFAOYSA-N
XLogP2.56
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.56
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

3-amino-N-(2-fluorophenyl)-4,5-dimethylbenzenesulfonamide
CID 28536061
N-(2-cyanophenyl)benzenesulfonamide
CID 736007
3-amino-N-(2-cyanophenyl)-5-fluorobenzenesulfonamide
CID 63321859
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbenzenesulfonamide
CID 82692234
3-amino-N-(5-chloro-2-methylphenyl)-4,5-dimethylbenzenesulfonamide
CID 28525479
4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 106831745
5-bromo-N-(2-cyanophenyl)-2-methylbenzenesulfonamide
CID 8513690
N-(2-cyanophenyl)-3,4-dimethoxybenzenesulfonamide
CID 2824579
2-amino-4-chloro-N-(2-cyanophenyl)benzenesulfonamide
CID 28542938
3-amino-N-(4-bromo-2-chlorophenyl)-4,5-dimethylbenzenesulfonamide
CID 43168118
N-(2-cyanophenyl)-4,5-dimethoxy-2-methylbenzenesulfonamide
CID 110758865
4-cyano-3-methyl-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 106831770

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide (CID 28522562) is 3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccccc2C#N)cc(N)c1C.
What is the InChIKey of 3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide?
The InChIKey is VPQMLESDKBNYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-10-7-13(8-14(17)11(10)2)21(19,20)18-15-6-4-3-5-12(15)9-16/h3-8,18H,17H2,1-2H3.
What are the key properties of 3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide?
3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanophenyl)-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 28522562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).