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Molecule
Ramatroban
CAS: 116649-85-5 · C21H21FN2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116649-85-5
- Molecular Formula
- C21H21FN2O4S
- Molecular Mass
- 416.47 g/mol
Identifiers
CAS Registry Number
116649-85-5
SMILES
O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChI Key
LDXDSHIEDAPSSA-OAHLLOKOSA-N
InChI
InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
Names and Synonyms
- Ramatroban Common Name
- 9H-Carbazole-9-propanoic acid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (3R)- Synonym
- 9H-Carbazole-9-propanoic acid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (R)- Synonym
- (3R)-3-[[(4-Fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9H-carbazole-9-propanoic acid Synonym
- BAY-u 3405 Synonym
- Ramatroban Synonym
- Baynas Synonym
- 3-[(3R)-3-[(4-Fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.47 g/mol | CAS Common Chemistry |
| 416.4740000000002 g/mol | RDKit | |
| 416.474 g/mol | RDKit | |
| 417.475 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCN1C=2C=CC=CC2C3=C1CCC(NS(=O)(=O)C4=CC=C(F)C=C4)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LDXDSHIEDAPSSA-OAHLLOKOSA-N | CAS Common Chemistry |
| Name | Ramatroban | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.4 Ų | RDKit |
| LogP | 3.0909000000000013 | RDKit |
| 3.0909 | RDKit | |
| Molar Refractivity | 106.72530000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 416.120606372 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.
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MW = 416.47 g/mol. Edit any field — others recompute live.
