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Molecule
3-Amino-N,N-Diethyl-4-Methoxybenzenesulfonamide
CAS: 97-35-8 · C11H18N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-35-8
- Molecular Formula
- C11H18N2O3S
- Molecular Mass
- 258.34 g/mol
Identifiers
CAS Registry Number
97-35-8
SMILES
CCN(CC)S(=O)(=O)c1ccc(OC)c(N)c1
InChI Key
WBGVVXSCGNGJFL-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2O3S/c1-4-13(5-2)17(14,15)9-6-7-11(16-3)10(12)8-9/h6-8H,4-5,12H2,1-3H3
Names and Synonyms
- 3-Amino-N,N-Diethyl-4-Methoxybenzenesulfonamide Synonym
- Benzenesulfonamide, 3-amino-N,N-diethyl-4-methoxy- Synonym
- Metanilamide, N1,N1-diethyl-4-methoxy- Synonym
- 3-Amino-N,N-diethyl-4-methoxybenzenesulfonamide Synonym
- C.I. 37150 Synonym
- Brentamine Fast Red ITR Base Synonym
- Fast Red ITR Base Synonym
- Orle Base Fast Red ITR Synonym
- 2-Methoxy-5-(diethylaminosulfonyl)aniline Synonym
- Red ITR base Synonym
- Fast Red ITR Synonym
- 2-Methoxy-5-(diethylsulfamoyl)aniline Synonym
- 2-Methoxy-5-(N,N-diethylsulfamoyl)aniline Synonym
- 3-Amino-1-[(diethylamino)sulfonyl]-4-methoxybenzene Synonym
- NSC 50670 Synonym
- 2-Methoxy-5-(N,N-diethyl)sulfanilamide-aniline Synonym
- N,N-Diethyl-3-amino-4-methoxybenzenesulfonamide Synonym
- 3-Amino-N,N-diethyl-4-methoxybenzene-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.34 g/mol | CAS Common Chemistry |
| 258.34299999999996 g/mol | RDKit | |
| 258.343 g/mol | RDKit | |
| 258.336 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(OC)C(N)=C1)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O3S/c1-4-13(5-2)17(14,15)9-6-7-11(16-3)10(12)8-9/h6-8H,4-5,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBGVVXSCGNGJFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-N,N-diethyl-4-methoxybenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.63 Ų | RDKit |
| LogP | 1.3078999999999998 | RDKit |
| 1.3079 | RDKit | |
| Molar Refractivity | 67.51320000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 258.103813436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 258.34 g/mol. Edit any field — others recompute live.
