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Molecule
Netobimin
CAS: 88255-01-0 · C14H20N4O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88255-01-0
- Molecular Formula
- C14H20N4O7S2
- Molecular Mass
- 420.47 g/mol
Identifiers
CAS Registry Number
88255-01-0
SMILES
CCCSc1ccc([N+](=O)[O-])c(NC(=NCCS(=O)(=O)O)N=C(O)OC)c1
InChI Key
WCBVUETZRWGIJQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19)
Names and Synonyms
- Netobimin Common Name
- Ethanesulfonic acid, 2-[[[(methoxycarbonyl)amino][[2-nitro-5-(propylthio)phenyl]amino]methylene]amino]- Synonym
- 2-[[[(Methoxycarbonyl)amino][[2-nitro-5-(propylthio)phenyl]amino]methylene]amino]ethanesulfonic acid Synonym
- Netobimin Synonym
- Hapasil Synonym
- Hapadex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.47 g/mol | CAS Common Chemistry |
| 420.46900000000005 g/mol | RDKit | |
| 420.469 g/mol | RDKit | |
| 422.348 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)NC(=NC1=CC(SCCC)=CC=C1N(=O)=O)NCCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=WCBVUETZRWGIJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Netobimin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 163.71999999999997 Ų | RDKit |
| 163.72 Ų | RDKit | |
| LogP | 2.3130000000000006 | RDKit |
| 2.313 | RDKit | |
| Molar Refractivity | 103.52450000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 420.0773409799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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
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MW = 420.47 g/mol. Edit any field — others recompute live.
