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Molecule
Bm 960102
CAS: 72811-73-5 · C12H13N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72811-73-5
- Molecular Formula
- C12H13N3O2S
- Molecular Mass
- 263.32 g/mol
Identifiers
CAS Registry Number
72811-73-5
SMILES
Cc1cccc(N=c2cc[nH]cc2S(N)(=O)=O)c1
InChI Key
ZXPCUGWAKUIOOF-UHFFFAOYSA-N
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)
Names and Synonyms
- Bm 960102 Synonym
- 3-Pyridinesulfonamide, 4-[(3-methylphenyl)amino]- Synonym
- 4-[(3-Methylphenyl)amino]-3-pyridinesulfonamide Synonym
- 3-Sulfonamido-4-(3-methylanilino)pyridine Synonym
- BM 960102 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.32 g/mol | CAS Common Chemistry |
| 263.322 g/mol | RDKit | |
| 263.315 g/mol | chempirical lib | |
| 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 |
| 1.2029 | RDKit | |
| 1.3 | chempirical lib | |
| Molar Refractivity | 68.56790000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 263.072847656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 263.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13N3O2S.
