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Molecule
2-[4-[(5,6-Diphenyl-2-Pyrazinyl)(1-Methylethyl)Amino]Butoxy]-N-(Methylsulfonyl)Acetamide
CAS: 475086-01-2 · C26H32N4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 475086-01-2
- Molecular Formula
- C26H32N4O4S
- Molecular Mass
- 496.63 g/mol
Identifiers
CAS Registry Number
475086-01-2
SMILES
CC(C)N(CCCCOCC(O)=NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChI Key
QXWZQTURMXZVHJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[4-[(5,6-Diphenyl-2-Pyrazinyl)(1-Methylethyl)Amino]Butoxy]-N-(Methylsulfonyl)Acetamide Synonym
- Acetamide, 2-[4-[(5,6-diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]-N-(methylsulfonyl)- Synonym
- Acetamide, 2-[4-[(5,6-diphenylpyrazinyl)(1-methylethyl)amino]butoxy]-N-(methylsulfonyl)- Synonym
- 2-[4-[(5,6-Diphenyl-2-pyrazinyl)(1-methylethyl)amino]butoxy]-N-(methylsulfonyl)acetamide Synonym
- NS 304 Synonym
- Selexipag Synonym
- ACT 293987 Synonym
- 2-[4-[(5,6-Diphenylpyrazin-2-yl)(isopropyl)amino]butoxy]-N-(methylsulfonyl)acetamide Synonym
- Uptravi Synonym
- 2-[4-[(5,6-Diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]-N-methylsulfonylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 496.63 g/mol | CAS Common Chemistry |
| 496.6330000000002 g/mol | RDKit | |
| 496.633 g/mol | RDKit | |
| 496.626 g/mol | chempirical lib | |
| 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 |
| 4.7383 | RDKit | |
| Molar Refractivity | 140.34659999999985 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3462 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 496.214426504 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 496.63 g/mol. Edit any field — others recompute live.
