3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide

C15H15N3O2S — CID 61127015

IUPAC3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide
SMILESN#CCN(Cc1ccccc1)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C15H15N3O2S/c16-9-10-18(12-13-5-2-1-3-6-13)21(19,20)15-8-4-7-14(17)11-15/h1-8,11H,10,12,17H2
InChIKeyCNFUFWQZUTYYKT-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.98
Rot. Bonds5

About 3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide

3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide (PubChem CID 61127015) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide
PubChem CID61127015
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide
SMILESN#CCN(Cc1ccccc1)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C15H15N3O2S/c16-9-10-18(12-13-5-2-1-3-6-13)21(19,20)15-8-4-7-14(17)11-15/h1-8,11H,10,12,17H2
InChIKeyCNFUFWQZUTYYKT-UHFFFAOYSA-N
XLogP1.98
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 51258343
3-amino-N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111629
N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
CID 51141061
N,N-dibenzyl-3-[(dimethylamino)methyl]benzenesulfonamide
CID 59826387
3-amino-N-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 43587419
3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140705
N-benzyl-3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 3252921
3-amino-N-[(4-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105923
3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105920
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
CID 3854313
3-amino-N-ethyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 43587315

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide (CID 61127015) is 3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide is N#CCN(Cc1ccccc1)S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide?
The InChIKey is CNFUFWQZUTYYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-9-10-18(12-13-5-2-1-3-6-13)21(19,20)15-8-4-7-14(17)11-15/h1-8,11H,10,12,17H2.
What are the key properties of 3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide?
3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 61127015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).