About (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide
(4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide (PubChem CID 126668610) has the molecular formula C25H24F4N4O4S
and a molecular weight of 552.55 g/mol. Its IUPAC name is (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide.
Molecular Properties
| Compound Name | (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide |
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| PubChem CID | 126668610 |
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| Molecular Formula | C25H24F4N4O4S |
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| Molecular Weight | 552.55 g/mol |
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| Exact Mass | 552.15 |
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| IUPAC Name | (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide |
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| SMILES | C[C@@]1(c2ccc(C(F)(F)F)cc2N2CCOCC2)CCOc2cc(S(=O)(=O)Nc3ncc(F)cn3)ccc21 |
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| InChI | InChI=1S/C25H24F4N4O4S/c1-24(19-4-2-16(25(27,28)29)12-21(19)33-7-10-36-11-8-33)6-9-37-22-13-18(3-5-20(22)24)38(34,35)32-23-30-14-17(26)15-31-23/h2-5,12-15H,6-11H2,1H3,(H,30,31,32)/t24-/m0/s1 |
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| InChIKey | PKJSRDSLJQXQPB-DEOSSOPVSA-N |
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| XLogP | 4.36 |
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| TPSA | 93.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.55 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide?
The IUPAC name of (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide (CID 126668610) is (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide.
What is the SMILES notation for (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide?
The canonical SMILES for (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide is C[C@@]1(c2ccc(C(F)(F)F)cc2N2CCOCC2)CCOc2cc(S(=O)(=O)Nc3ncc(F)cn3)ccc21.
What is the InChIKey of (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide?
The InChIKey is PKJSRDSLJQXQPB-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24F4N4O4S/c1-24(19-4-2-16(25(27,28)29)12-21(19)33-7-10-36-11-8-33)6-9-37-22-13-18(3-5-20(22)24)38(34,35)32-23-30-14-17(26)15-31-23/h2-5,12-15H,6-11H2,1H3,(H,30,31,32)/t24-/m0/s1.
What are the key properties of (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide?
(4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide has a molecular weight of 552.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 126668610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).