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Molecule
Macitentan
CAS: 441798-33-0 · C19H20Br2N6O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 441798-33-0
- Molecular Formula
- C19H20Br2N6O4S
- Molecular Mass
- 588.28 g/mol
Identifiers
CAS Registry Number
441798-33-0
SMILES
CCCNS(=O)(=O)N=c1nc[nH]c(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChI Key
JGCMEBMXRHSZKX-UHFFFAOYSA-N
InChI
InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)
Names and Synonyms
- Macitentan Synonym
- Sulfamide, N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N′-propyl- Synonym
- N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N′-propylsulfamide Synonym
- Macitentan Synonym
- ACT 064992 Synonym
- Propylsulfamic acid N-[5-(4-bromophenyl)-6-[2-[(5-bromopyrimidin-2-yl)oxy]ethoxy]pyrimidin-4-yl]amide Synonym
- Opsumit Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 588.28 g/mol | CAS Common Chemistry |
| 588.2820000000002 g/mol | RDKit | |
| 588.282 g/mol | RDKit | |
| 588.275 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC1=NC=NC(OCCOC2=NC=C(Br)C=N2)=C1C3=CC=C(Br)C=C3)NCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27) | CAS Common Chemistry |
| InChI Key | InChIKey=JGCMEBMXRHSZKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Macitentan | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 131.45000000000002 Ų | RDKit |
| 131.45 Ų | RDKit | |
| LogP | 2.9946 | RDKit |
| 2.74 | chempirical lib | |
| Molar Refractivity | 125.22220000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 585.96334832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 588.28 g/mol. Edit any field — others recompute live.
