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Molecule
Zafirlukast
CAS: 107753-78-6 · C31H33N3O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107753-78-6
- Molecular Formula
- C31H33N3O6S
- Molecular Mass
- 575.69 g/mol
Identifiers
CAS Registry Number
107753-78-6
SMILES
COc1cc(C(O)=NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(N=C(O)OC3CCCC3)cc12
InChI Key
YEEZWCHGZNKEEK-UHFFFAOYSA-N
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)
Names and Synonyms
- Zafirlukast Common Name
- Carbamic acid, N-[3-[[2-methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]-, cyclopentyl ester Synonym
- Carbamic acid, [3-[[2-methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-1H-indol-5-yl]-, cyclopentyl ester Synonym
- ICI 204219 Synonym
- Cyclopentyl 3-[2-methoxy-4-[(o-tolylsulfonyl)carbamoyl]benzyl]-1-methylindole-5-carbamate Synonym
- Zafirlukast Synonym
- Accolate Synonym
- Vanticon Synonym
- S 1633 Synonym
- [3-[2-Methoxy-4-(toluene-2-sulfonylaminocarbonyl)-benzyl]-1-methyl-1H-indol-5-yl]-carbamic acid cyclopentyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 575.69 g/mol | CAS Common Chemistry |
| 575.6870000000001 g/mol | RDKit | |
| 575.687 g/mol | RDKit | |
| 576.688 g/mol | chempirical lib | |
| 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 122.71000000000002 Ų | RDKit |
| 122.71 Ų | RDKit | |
| LogP | 6.284320000000006 | RDKit |
| 6.2843 | RDKit | |
| Molar Refractivity | 159.31439999999967 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2903 | RDKit |
| Exact Mass | 575.209006776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 575.69 g/mol. Edit any field — others recompute live.
