Back to Search
Molecule
4-Amino-N-((2R,3S)-3-Amino-2-Hydroxy-4-Phenylbutyl)-N-Isobutylbenzenesulfonamide
CAS: 169280-56-2 · C20H29N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 169280-56-2
- Molecular Formula
- C20H29N3O3S
- Molecular Mass
- 391.54 g/mol
Identifiers
CAS Registry Number
169280-56-2
SMILES
CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChI Key
NUMJNKDUHFCFJO-VQTJNVASSA-N
InChI
InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20+/m0/s1
Names and Synonyms
- 4-Amino-N-((2R,3S)-3-Amino-2-Hydroxy-4-Phenylbutyl)-N-Isobutylbenzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)- Synonym
- Benzenesulfonamide, 4-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-, [R-(R*,S*)]- Synonym
- 4-Amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide Synonym
- 4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.54 g/mol | CAS Common Chemistry |
| 391.5370000000001 g/mol | RDKit | |
| 391.537 g/mol | RDKit | |
| 391.53 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(N)C=C1)N(CC(O)C(N)CC=2C=CC=CC2)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NUMJNKDUHFCFJO-VQTJNVASSA-N | CAS Common Chemistry |
| Name | 4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 109.64999999999999 Ų | RDKit |
| 109.65 Ų | RDKit | |
| LogP | 1.8463999999999998 | RDKit |
| 1.8464 | RDKit | |
| Molar Refractivity | 108.57940000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 391.192962788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 391.54 g/mol. Edit any field — others recompute live.
