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4-(2-Aminoethyl)Benzenesulfonamide
CAS: 35303-76-5 | C8H12N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35303-76-5
Molecular Formula:
C8H12N2O2S
Molecular Mass:
200.26 g/mol
Names and Synonyms:
4-(2-Aminoethyl)Benzenesulfonamide
Benzenesulfonamide, 4-(2-aminoethyl)-
Benzenesulfonamide, p-(2-aminoethyl)-
4-(2-Aminoethyl)benzenesulfonamide
p-(β-Aminoethyl)benzenesulfonamide
p-(2-Aminoethyl)benzenesulfonamide
4-Sulfamoylphenethylamine
2-[4-(Aminosulfonyl)phenyl]ethylamine
4-(Aminosulfonyl)phenethylamine
p-Aminoethyl-benzenesulfonamide
4-(2-Aminoethyl)benzensulfonamide
2-(4-Sulfamoylphenyl)ethylamine
4-Aminoethylbenzenesulfonamide
Identifiers:
SMILES:
NCCc1ccc(S(N)(=O)=O)cc1
InChI:
InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
Key Properties
Melting Point
145-147 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.26 g/mol | CAS Common Chemistry |
| 200.26299999999998 g/mol | RDKit | |
| 200.061948624 g/mol | RDKit | |
| 200.263 g/mol | RDKit | |
| 200.256 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(C=C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FXNSVEQMUYPYJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-147 °C | CAS Common Chemistry |
| Name | 4-(2-Aminoethyl)benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 4 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| 4 | chempirical lib | |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.18 Ų | RDKit |
| 118.18 Ų | chempirical lib | |
| LogP | -0.16479999999999956 | RDKit |
| -0.1648 | RDKit | |
| 1.36 | chempirical lib | |
| Molar Refractivity | 50.57360000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
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