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Sulfabenzamide
CAS: 127-71-9 | C13H12N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-71-9
Molecular Formula:
C13H12N2O3S
Molecular Mass:
276.32 g/mol
Names and Synonyms:
Sulfabenzamide
Benzamide, N-[(4-aminophenyl)sulfonyl]-
Benzamide, N-sulfanilyl-
N-[(4-Aminophenyl)sulfonyl]benzamide
N-(p-Aminobenzenesulfonyl)benzamide
N1-Benzoylsulfanilamide
Sulfabenzamide
Sulfabenzide
N-Sulfamylbenzamide
N-Sulfanilylbenzamide
Sulfabenzoylamide
Sulfabenzamid
Sulfabenzid
NSC 74587G
NSC 74587
N-(Benzoyl)-4-aminobenzenesulfonamide
Identifiers:
SMILES:
Nc1ccc(S(=O)(=O)N=C(O)c2ccccc2)cc1
InChI:
InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)
Key Properties
Melting Point
181.5 °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 | 276.32 g/mol | CAS Common Chemistry |
| 276.317 g/mol | RDKit | |
| 276.056863244 g/mol | RDKit | |
| Canonical SMILES | O=C(NS(=O)(=O)C1=CC=C(N)C=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=PBCZLFBEBARBBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181.5 °C | CAS Common Chemistry |
| Name | Sulfabenzamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.75000000000001 Ų | RDKit |
| LogP | 1.9623000000000002 | RDKit |
| Molar Refractivity | 73.64800000000002 | RDKit |
