Back to Search
Bm 960102
CAS: 72811-73-5 | C12H13N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72811-73-5
Molecular Formula:
C12H13N3O2S
Molecular Mass:
263.32 g/mol
Names and Synonyms:
Bm 960102
3-Pyridinesulfonamide, 4-[(3-methylphenyl)amino]-
4-[(3-Methylphenyl)amino]-3-pyridinesulfonamide
3-Sulfonamido-4-(3-methylanilino)pyridine
BM 960102
Identifiers:
SMILES:
Cc1cccc(N=c2cc[nH]cc2S(N)(=O)=O)c1
InChI:
InChI=1S/C12H13N3O2S/c1-9-3-2-4-10(7-9)15-11-5-6-14-8-12(11)18(13,16)17/h2-8H,1H3,(H,14,15)(H2,13,16,17)
Key Properties
Melting Point
166-168 °C @ Solvent: Acetone
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 | 263.32 g/mol | CAS Common Chemistry |
| 263.322 g/mol | RDKit | |
| 263.072847656 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C=1C=NC=CC1NC2=CC=CC(=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3O2S/c1-9-3-2-4-10(7-9)15-11-5-6-14-8-12(11)18(13,16)17/h2-8H,1H3,(H,14,15)(H2,13,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=ZXPCUGWAKUIOOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-168 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | BM 960102 | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.31 Ų | RDKit |
| LogP | 1.20292 | RDKit |
| Molar Refractivity | 68.56790000000002 | RDKit |
