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4-Amino-2-Chloro-5-(2H-Tetrazol-5-Yl)Benzenesulfonamide
CAS: 82212-14-4 | C7H7ClN6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82212-14-4
Molecular Formula:
C7H7ClN6O2S
Molecular Mass:
274.69 g/mol
Names and Synonyms:
4-Amino-2-Chloro-5-(2H-Tetrazol-5-Yl)Benzenesulfonamide
Benzenesulfonamide, 4-amino-2-chloro-5-(2H-tetrazol-5-yl)-
Benzenesulfonamide, 4-amino-2-chloro-5-(1H-tetrazol-5-yl)-
4-Amino-2-chloro-5-(2H-tetrazol-5-yl)benzenesulfonamide
4-Amino-2-chloro-5-(1H-tetrazol-5-yl)benzenesulfonamide
2-Chloro-5-(1H-tetrazol-5-yl)sulphanilamide
Identifiers:
SMILES:
Nc1cc(Cl)c(S(N)(=O)=O)cc1-c1nn[nH]n1
InChI:
InChI=1S/C7H7ClN6O2S/c8-4-2-5(9)3(7-11-13-14-12-7)1-6(4)17(10,15)16/h1-2H,9H2,(H2,10,15,16)(H,11,12,13,14)
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 | 274.69 g/mol | CAS Common Chemistry |
| 274.693 g/mol | RDKit | |
| 274.00397214400004 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC(C2=NN=NN2)=C(N)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN6O2S/c8-4-2-5(9)3(7-11-13-14-12-7)1-6(4)17(10,15)16/h1-2H,9H2,(H2,10,15,16)(H,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OKHJHVJXPHYALI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2-chloro-5-(2H-tetrazol-5-yl)benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.64 Ų | RDKit |
| LogP | -0.25030000000000013 | RDKit |
| Molar Refractivity | 60.40929999999999 | RDKit |
