N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide

C15H15N3O2S — CID 79185502

IUPACN-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
SMILESCc1cccc(N)c1NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C15H15N3O2S/c1-11-3-2-4-14(17)15(11)18-21(19,20)13-7-5-12(6-8-13)9-10-16/h2-8,18H,9,17H2,1H3
InChIKeyWGNNVGXUWXJHNF-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.44
Rot. Bonds4

About N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide

N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide (PubChem CID 79185502) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
PubChem CID79185502
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
SMILESCc1cccc(N)c1NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C15H15N3O2S/c1-11-3-2-4-14(17)15(11)18-21(19,20)13-7-5-12(6-8-13)9-10-16/h2-8,18H,9,17H2,1H3
InChIKeyWGNNVGXUWXJHNF-UHFFFAOYSA-N
XLogP2.44
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.44
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-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 79186466
N-[3-(aminomethyl)phenyl]-4-(cyanomethyl)benzenesulfonamide
CID 79203393
N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79186001
4-(cyanomethyl)-N-(3-methoxyphenyl)benzenesulfonamide
CID 79185383
4-(cyanomethyl)-N-(2-iodophenyl)benzenesulfonamide
CID 79185029
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
N-(4-amino-2-chlorophenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79185250
3-amino-4-bromo-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 115329223
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide?
The IUPAC name of N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide (CID 79185502) is N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide is Cc1cccc(N)c1NS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide?
The InChIKey is WGNNVGXUWXJHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-11-3-2-4-14(17)15(11)18-21(19,20)13-7-5-12(6-8-13)9-10-16/h2-8,18H,9,17H2,1H3.
What are the key properties of N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide?
N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-6-methylphenyl)-4-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 79185502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).