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Molecule
4-Methyl-N-[[[3-[[(4-Methylphenyl)Sulfonyl]Oxy]Phenyl]Amino]Carbonyl]Benzenesulfonamide
CAS: 232938-43-1 · C21H20N2O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 232938-43-1
- Molecular Formula
- C21H20N2O6S2
- Molecular Mass
- 460.53 g/mol
Identifiers
CAS Registry Number
232938-43-1
SMILES
Cc1ccc(S(=O)(=O)NC(O)=Nc2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChI Key
HEVGMYPGMWZOBU-UHFFFAOYSA-N
InChI
InChI=1S/C21H20N2O6S2/c1-15-6-10-19(11-7-15)30(25,26)23-21(24)22-17-4-3-5-18(14-17)29-31(27,28)20-12-8-16(2)9-13-20/h3-14H,1-2H3,(H2,22,23,24)
Names and Synonyms
- 4-Methyl-N-[[[3-[[(4-Methylphenyl)Sulfonyl]Oxy]Phenyl]Amino]Carbonyl]Benzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-methyl-N-[[[3-[[(4-methylphenyl)sulfonyl]oxy]phenyl]amino]carbonyl]- Synonym
- 4-Methyl-N-[[[3-[[(4-methylphenyl)sulfonyl]oxy]phenyl]amino]carbonyl]benzenesulfonamide Synonym
- Pergafast 201 Synonym
- PF 201 Synonym
- N-p-Tolylsulfonyl-N′-3-(p-tolylsulfonyloxy)phenylurea Synonym
- N-(p-Toluenesulfonyl)-N′-(3-p-toluenesulfonyloxyphenyl)urea Synonym
- N-(4-Methylphenylsulfonyl)-N′-[3-(4-methylphenylsulfonyloxy)phenyl]urea Synonym
- DP 201 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.53 g/mol | CAS Common Chemistry |
| 460.5330000000002 g/mol | RDKit | |
| 460.533 g/mol | RDKit | |
| 460.519 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=CC=C(OS(=O)(=O)C2=CC=C(C=C2)C)C1)NS(=O)(=O)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H20N2O6S2/c1-15-6-10-19(11-7-15)30(25,26)23-21(24)22-17-4-3-5-18(14-17)29-31(27,28)20-12-8-16(2)9-13-20/h3-14H,1-2H3,(H2,22,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=HEVGMYPGMWZOBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-N-[[[3-[[(4-methylphenyl)sulfonyl]oxy]phenyl]amino]carbonyl]benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 122.13 Ų | RDKit |
| LogP | 3.5951400000000024 | RDKit |
| 3.5951 | RDKit | |
| Molar Refractivity | 116.65910000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 460.07627835999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 460.53 g/mol. Edit any field — others recompute live.
