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Molecule
N,N-Bis(2-Chloroethyl)-4-Methylbenzenesulfonamide
CAS: 42137-88-2 · C11H15Cl2NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42137-88-2
- Molecular Formula
- C11H15Cl2NO2S
- Molecular Mass
- 296.22 g/mol
Identifiers
CAS Registry Number
42137-88-2
SMILES
Cc1ccc(S(=O)(=O)N(CCCl)CCCl)cc1
InChI Key
PTVBBIMKLOMGSY-UHFFFAOYSA-N
InChI
InChI=1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3
Names and Synonyms
- N,N-Bis(2-Chloroethyl)-4-Methylbenzenesulfonamide Systematic Name
- Benzenesulfonamide, N,N-bis(2-chloroethyl)-4-methyl- Synonym
- p-Toluenesulfonamide, N,N-bis(2-chloroethyl)- Synonym
- N,N-Bis(2-chloroethyl)-4-methylbenzenesulfonamide Synonym
- N,N-Bis(2-chloroethyl)-p-toluenesulfonamide Synonym
- NSC 49364 Synonym
- N,N-Bis(2-chloroethyl)-4-methylbenzensulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.22 g/mol | CAS Common Chemistry |
| 296.21899999999994 g/mol | RDKit | |
| 296.219 g/mol | RDKit | |
| 296.206 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1)C)N(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTVBBIMKLOMGSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | N,N-Bis(2-chloroethyl)-4-methylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 2.4633200000000004 | RDKit |
| 2.4633 | RDKit | |
| Molar Refractivity | 71.37780000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 295.02005508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 296.22 g/mol. Edit any field — others recompute live.
