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Molecule
Indisulam
CAS: 165668-41-7 · C14H12ClN3O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 165668-41-7
- Molecular Formula
- C14H12ClN3O4S2
- Molecular Mass
- 385.85 g/mol
Identifiers
CAS Registry Number
165668-41-7
SMILES
NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChI Key
SETFNECMODOHTO-UHFFFAOYSA-N
InChI
InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)
Names and Synonyms
- Indisulam Common Name
- 1,4-Benzenedisulfonamide, N1-(3-chloro-1H-indol-7-yl)- Synonym
- 1,4-Benzenedisulfonamide, N-(3-chloro-1H-indol-7-yl)- Synonym
- N1-(3-Chloro-1H-indol-7-yl)-1,4-benzenedisulfonamide Synonym
- E 7070 Synonym
- Indisulam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.85 g/mol | CAS Common Chemistry |
| 385.8540000000001 g/mol | RDKit | |
| 385.854 g/mol | RDKit | |
| 386.845 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indisulam | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=3C(Cl)=CNC23 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=SETFNECMODOHTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242-243 °C (decomp) @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | Indisulam | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 122.12 Ų | RDKit |
| LogP | 2.2695 | RDKit |
| 2.19 | chempirical lib | |
| Molar Refractivity | 91.9324 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 384.995775544 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
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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 = 385.85 g/mol. Edit any field — others recompute live.
