3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide

C15H15N3O2S — CID 61125318

IUPAC3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(N)c1)c1ccc(C#N)cc1
InChIInChI=1S/C15H15N3O2S/c1-11(13-7-5-12(10-16)6-8-13)18-21(19,20)15-4-2-3-14(17)9-15/h2-9,11,18H,17H2,1H3
InChIKeyMUWSXQDCJZERHZ-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.18
Rot. Bonds4

About 3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide

3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide (PubChem CID 61125318) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
PubChem CID61125318
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(N)c1)c1ccc(C#N)cc1
InChIInChI=1S/C15H15N3O2S/c1-11(13-7-5-12(10-16)6-8-13)18-21(19,20)15-4-2-3-14(17)9-15/h2-9,11,18H,17H2,1H3
InChIKeyMUWSXQDCJZERHZ-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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-bromo-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 55681636
4-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 61125319
3-amino-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 30079896
3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 47013218
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 26540985
N-[1-(4-aminophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 43297947
N-[1-(3-aminophenyl)ethyl]-3-chlorobenzenesulfonamide
CID 43297970
N-[(4-cyanophenyl)methyl]-3-(1-phenylethylsulfamoyl)benzamide
CID 78852030
3-amino-N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 61106720
N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide
CID 43593641
3-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,3-disulfonamide
CID 30286902
3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 42999070

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide (CID 61125318) is 3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cccc(N)c1)c1ccc(C#N)cc1.
What is the InChIKey of 3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide?
The InChIKey is MUWSXQDCJZERHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-11(13-7-5-12(10-16)6-8-13)18-21(19,20)15-4-2-3-14(17)9-15/h2-9,11,18H,17H2,1H3.
What are the key properties of 3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide?
3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 61125318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).