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2-[4-[(5,6-Diphenyl-2-Pyrazinyl)(1-Methylethyl)Amino]Butoxy]-N-(Methylsulfonyl)Acetamide
CAS: 475086-01-2 | C26H32N4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
475086-01-2
Molecular Formula:
C26H32N4O4S
Molecular Mass:
496.63 g/mol
Names and Synonyms:
2-[4-[(5,6-Diphenyl-2-Pyrazinyl)(1-Methylethyl)Amino]Butoxy]-N-(Methylsulfonyl)Acetamide
Acetamide, 2-[4-[(5,6-diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]-N-(methylsulfonyl)-
Acetamide, 2-[4-[(5,6-diphenylpyrazinyl)(1-methylethyl)amino]butoxy]-N-(methylsulfonyl)-
2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]-N-(methylsulfonyl)acetamide
NS 304
Selexipag
ACT 293987
2-[4-[(5,6-Diphenylpyrazin-2-yl)(isopropyl)amino]butoxy]-N-(methylsulfonyl)acetamide
Uptravi
2-[4-[(5,6-Diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]-N-methylsulfonylacetamide
Identifiers:
SMILES:
CC(C)N(CCCCOCC(O)=NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChI:
InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 496.63 g/mol | CAS Common Chemistry |
| 496.6330000000002 g/mol | RDKit | |
| 496.214426504 g/mol | RDKit | |
| Canonical SMILES | O=C(NS(=O)(=O)C)COCCCCN(C1=NC(C2=CC=CC=C2)=C(N=C1)C=3C=CC=CC3)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31) | CAS Common Chemistry |
| InChI Key | InChIKey=QXWZQTURMXZVHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]-N-(methylsulfonyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 104.98 Ų | RDKit |
| LogP | 4.738300000000004 | RDKit |
| Molar Refractivity | 140.34659999999985 | RDKit |
