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Grapiprant
CAS: 415903-37-6 | C26H29N5O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
415903-37-6
Molecular Formula:
C26H29N5O3S
Molecular Mass:
491.62 g/mol
Names and Synonyms:
Grapiprant
Benzenesulfonamide, N-[[[2-[4-(2-ethyl-4,6-dimethyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]amino]carbonyl]-4-methyl-
N-[[[2-[4-(2-Ethyl-4,6-dimethyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]amino]carbonyl]-4-methylbenzenesulfonamide
2-Ethyl-4,6-dimethyl-1-[4-[2-[[[[(4-methylphenyl)sulfonyl]amino]carbonyl]amino]ethyl]phenyl]-1H-imidazo[4,5-c]pyridine
CJ 023423
AAT 007
RQ 00000007
Grapiprant
RQ 7
MR 10A7
1-[2-[4-(2-Ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
Galliprant
Identifiers:
SMILES:
CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCN=C(O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChI:
InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)
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 | 491.62 g/mol | CAS Common Chemistry |
| 491.61700000000013 g/mol | RDKit | |
| 491.199110788 g/mol | RDKit | |
| 491.617 g/mol | RDKit | |
| 491.61 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCCC1=CC=C(C=C1)N2C=3C=C(N=C(C3N=C2CC)C)C)NS(=O)(=O)C4=CC=C(C=C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32) | CAS Common Chemistry |
| InChI Key | InChIKey=HZVLFTCYCLXTGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Grapiprant | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| 8 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| 8 | chempirical lib | |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 109.47 Ų | RDKit |
| 138.49 Ų | chempirical lib | |
| LogP | 4.343160000000003 | RDKit |
| 4.3432 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 137.8522999999999 | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2692 | RDKit |
| 0.27 | chempirical lib |
