Back to Search
Zafirlukast
CAS: 107753-78-6 | C31H33N3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107753-78-6
Molecular Formula:
C31H33N3O6S
Molecular Mass:
575.69 g/mol
Names and Synonyms:
Zafirlukast
Carbamic acid, N-[3-[[2-methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]-, cyclopentyl ester
Carbamic acid, [3-[[2-methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]-, cyclopentyl ester
ICI 204219
Cyclopentyl 3-[2-methoxy-4-[(o-tolylsulfonyl)carbamoyl]benzyl]-1-methylindole-5-carbamate
Zafirlukast
Accolate
Vanticon
S 1633
[3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1-methyl-1H-indol-5-yl]-carbamic acid cyclopentyl ester
Identifiers:
SMILES:
COc1cc(C(O)=NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(N=C(O)OC3CCCC3)cc12
InChI:
InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
Key Properties
Melting Point
138-140 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 575.69 g/mol | CAS Common Chemistry |
| 575.6870000000001 g/mol | RDKit | |
| 575.209006776 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCCC1)NC=2C=CC3=C(C2)C(=CN3C)CC4=CC=C(C=C4OC)C(=O)NS(=O)(=O)C=5C=CC=CC5C | CAS Common Chemistry |
| InChI | InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) | CAS Common Chemistry |
| InChI Key | InChIKey=YEEZWCHGZNKEEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-140 °C | CAS Common Chemistry |
| Name | Zafirlukast | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 122.71000000000002 Ų | RDKit |
| LogP | 6.284320000000006 | RDKit |
| Molar Refractivity | 159.31439999999967 | RDKit |
