Back to Search
Molecule
Fasudil
CAS: 103745-39-7 · C14H17N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103745-39-7
- Molecular Formula
- C14H17N3O2S
- Molecular Mass
- 291.38 g/mol
Identifiers
CAS Registry Number
103745-39-7
SMILES
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChI Key
NGOGFTYYXHNFQH-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
Names and Synonyms
- Fasudil Synonym
- Isoquinoline, 5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]- Synonym
- 1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)- Synonym
- 5-[(Hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]isoquinoline Synonym
- HA 1077 Synonym
- 1-(5-Isoquinolinesulfonyl)homopiperazine Synonym
- AT 877 Synonym
- Fasudil Synonym
- Hexahydro-1-(5-isoquinolinesulfonyl)-1H-1,4-diazepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.38 g/mol | CAS Common Chemistry |
| 291.37600000000003 g/mol | RDKit | |
| 291.376 g/mol | RDKit | |
| 291.369 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=CC=2C=NC=CC21)N3CCNCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NGOGFTYYXHNFQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fasudil | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.300000000000004 Ų | RDKit |
| 62.3 Ų | RDKit | |
| LogP | 1.2187999999999999 | RDKit |
| 1.2188 | RDKit | |
| Molar Refractivity | 77.98850000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 291.104147784 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 = 291.38 g/mol. Edit any field — others recompute live.
