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Molecule
W-7 Hydrochloride
CAS: 61714-27-0 · C16H22Cl2N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61714-27-0
- Molecular Formula
- C16H22Cl2N2O2S
- Molecular Mass
- 377.34 g/mol
Identifiers
CAS Registry Number
61714-27-0
SMILES
Cl.NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChI Key
OMMOSRLIFSCDBL-UHFFFAOYSA-N
InChI
InChI=1S/C16H21ClN2O2S.ClH/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18;/h5-10,19H,1-4,11-12,18H2;1H
Names and Synonyms
- W-7 Hydrochloride Synonym
- 1-Naphthalenesulfonamide, N-(6-aminohexyl)-5-chloro-, hydrochloride (1:1) Synonym
- 1-Naphthalenesulfonamide, N-(6-aminohexyl)-5-chloro-, monohydrochloride Synonym
- W 7 Synonym
- NSC 683545 Synonym
- W-7 Hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.34 g/mol | CAS Common Chemistry |
| 377.33700000000016 g/mol | RDKit | |
| 377.337 g/mol | RDKit | |
| 377.324 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=S(=O)(NCCCCCCN)C=1C=CC=C2C(Cl)=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C16H21ClN2O2S.ClH/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18;/h5-10,19H,1-4,11-12,18H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OMMOSRLIFSCDBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214 °C | CAS Common Chemistry |
| Name | W-7 Hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.19 Ų | RDKit |
| LogP | 3.7124000000000024 | RDKit |
| 3.7124 | RDKit | |
| Molar Refractivity | 98.91690000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 376.07790430399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 377.34 g/mol. Edit any field — others recompute live.
