| CAS Number | 1137916-97-2 |
| Catalog Number | AG0096MI |
| Chemical Name | (S)-3-((6-(Ethylsulfonyl)pyridin-3-yl)oxy)-5-((1-hydroxypropan-2-yl)oxy)-N-(1-methyl-1H-pyrazol-3-yl)benzamide methanesulfonate |
| IUPAC Name | 3-(6-ethylsulfonylpyridin-3-yl)oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide;methanesulfonic acid |
| InChI | InChI=1S/C21H24N4O6S.CH4O3S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19;1-5(2,3)4/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27);1H3,(H,2,3,4)/t14-;/m0./s1 |
| InChI Key | PIDNRTWDGDJKSQ-UQKRIMTDSA-N |
| MDL Number | MFCD30532700 |
| Molecular Formula | C22H28N4O9S2 |
| Molecular Weight | 556.6091 |
| SMILES | CS(=O)(=O)O.C(C)S(=O)(=O)C1=CC=C(C=N1)OC=1C=C(C(=O)NC2=NN(C=C2)C)C=C(C1)O[C@H](CO)C |
| UNII | 83OY2D8970 |
| Synonyms | 3-((6-(ethylsulfonyl)-3-pyridinyl)oxy)-5-(2-hydroxy-1-methylethoxy)-N-(1-methyl-1H-pyrazol-3-yl)benzamide,
MK 0941,
MK-0941,
MK0941,
MK-0941,
1137916-97-2,
MK0941,
Benzamide, 3-[[6-(ethylsulfonyl)-3-pyridinyl]oxy]-5-[(1S)-2-hydroxy-1-methylethoxy]-N-(1-methyl-1H-pyrazol-3-yl)-, methanesulfonate (1:1),
SCHEMBL2889404,
UNII-83OY2D8970,
BCP25241,
EX-A1851,
83OY2D8970,
(S)-3-((6-(ethylsulfonyl)pyridin-3-yl)oxy)-5-((1-hydroxypropan-2-yl)oxy)-N-(1-methyl-1H-pyrazol-3-yl)benzamide methanesulfonate,
3-(6-ethanesulfonylpyridin-3-yloxy)-5-((S)-2-hydroxy-1-methylethoxy)-N-(1-methyl-1H-pyrazol-3-yl)benzamide methanesulfonic acid salt,
|
| Complexity | 810 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 556.13g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 556.605g/mol |
| Monoisotopic Mass | 556.13g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 204A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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