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Molecule
4-Amino-2,5-Dimethoxy-N-Methylbenzenesulfonamide
CAS: 49701-24-8 · C9H14N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49701-24-8
- Molecular Formula
- C9H14N2O4S
- Molecular Mass
- 246.29 g/mol
Identifiers
CAS Registry Number
49701-24-8
SMILES
CNS(=O)(=O)c1cc(OC)c(N)cc1OC
InChI Key
CISVVDNATRQDNU-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N2O4S/c1-11-16(12,13)9-5-7(14-2)6(10)4-8(9)15-3/h4-5,11H,10H2,1-3H3
Names and Synonyms
- 4-Amino-2,5-Dimethoxy-N-Methylbenzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-amino-2,5-dimethoxy-N-methyl- Synonym
- 4-Amino-2,5-dimethoxy-N-methylbenzenesulfonamide Synonym
- 4-Amino-3,6-dimethoxybenzenesulfonic acid methylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.29 g/mol | CAS Common Chemistry |
| 246.28799999999995 g/mol | RDKit | |
| 246.288 g/mol | RDKit | |
| 246.281 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC)C=1C=C(OC)C(N)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2O4S/c1-11-16(12,13)9-5-7(14-2)6(10)4-8(9)15-3/h4-5,11H,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CISVVDNATRQDNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2,5-dimethoxy-N-methylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.65 Ų | RDKit |
| LogP | 0.19409999999999977 | RDKit |
| 0.1941 | RDKit | |
| Molar Refractivity | 60.203900000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 246.067427928 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 |
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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.
External Resources
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MW = 246.29 g/mol. Edit any field — others recompute live.
