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Molecule
N-[2-[[[3-(4-Chlorophenyl)-2-Propen-1-Yl]Methylamino]Methyl]Phenyl]-N-(2-Hydroxyethyl)-4-Methoxybenzenesulfonamide
CAS: 139298-40-1 · C26H29ClN2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139298-40-1
- Molecular Formula
- C26H29ClN2O4S
- Molecular Mass
- 501.05 g/mol
Identifiers
CAS Registry Number
139298-40-1
SMILES
COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1
InChI Key
LLLQTDSSHZREGW-UHFFFAOYSA-N
InChI
InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3
Names and Synonyms
- N-[2-[[[3-(4-Chlorophenyl)-2-Propen-1-Yl]Methylamino]Methyl]Phenyl]-N-(2-Hydroxyethyl)-4-Methoxybenzenesulfonamide Systematic Name
- Benzenesulfonamide, N-[2-[[[3-(4-chlorophenyl)-2-propen-1-yl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxy- Synonym
- Benzenesulfonamide, N-[2-[[[3-(4-chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxy- Synonym
- N-[2-[[[3-(4-Chlorophenyl)-2-propen-1-yl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide Synonym
- KN 93 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 501.05 g/mol | CAS Common Chemistry |
| 501.04800000000023 g/mol | RDKit | |
| 501.048 g/mol | RDKit | |
| 501.038 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(OC)C=C1)N(C=2C=CC=CC2CN(C)CC=CC3=CC=C(Cl)C=C3)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LLLQTDSSHZREGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[2-[[[3-(4-Chlorophenyl)-2-propen-1-yl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.08 Ų | RDKit |
| LogP | 4.6814000000000044 | RDKit |
| 4.6814 | RDKit | |
| Molar Refractivity | 137.8735999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 500.15365608800005 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 |
|---|
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.
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MW = 501.05 g/mol. Edit any field — others recompute live.
