2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide

C14H13N3O2S — CID 61128052

IUPAC2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(CNS(=O)(=O)c2ccccc2N)cc1
InChIInChI=1S/C14H13N3O2S/c15-9-11-5-7-12(8-6-11)10-17-20(18,19)14-4-2-1-3-13(14)16/h1-8,17H,10,16H2
InChIKeyJKRCWMMVXWPVHU-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.62
Rot. Bonds4

About 2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide

2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide (PubChem CID 61128052) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide
PubChem CID61128052
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(CNS(=O)(=O)c2ccccc2N)cc1
InChIInChI=1S/C14H13N3O2S/c15-9-11-5-7-12(8-6-11)10-17-20(18,19)14-4-2-1-3-13(14)16/h1-8,17H,10,16H2
InChIKeyJKRCWMMVXWPVHU-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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

2-amino-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 28590099
2-cyano-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 2572565
4-amino-N-[(4-cyanophenyl)methyl]thiophene-2-sulfonamide
CID 61300772
3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide
CID 63322839
4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide
CID 116527503
2-cyano-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948091
N-[(4-cyanophenyl)methyl]-2-hydrazinylpyrimidine-5-sulfonamide
CID 62269124
2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide
CID 9031818
N-benzyl-2-hydrazinylbenzenesulfonamide
CID 43454886
N-benzyl-2-(cyanomethyl)benzenesulfonamide
CID 90959360
2-chloro-5-cyano-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide
CID 114332498
[4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191393

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide (CID 61128052) is 2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide is N#Cc1ccc(CNS(=O)(=O)c2ccccc2N)cc1.
What is the InChIKey of 2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide?
The InChIKey is JKRCWMMVXWPVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c15-9-11-5-7-12(8-6-11)10-17-20(18,19)14-4-2-1-3-13(14)16/h1-8,17H,10,16H2.
What are the key properties of 2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide?
2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-cyanophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 61128052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).