4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride
C44H42Cl2F10N10O8S2 — CID 158546284
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride
SMILESCOc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1.COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C22H20F5N5O4S.C16H17F4N5O2.C6H4ClFO2S.ClH/c1-36-21-13(11-31(30-21)20-10-28-19(9-29-20)22(25,26)27)2-7-18(33)17-8-15(24)12-32(17)37(34,35)16-5-3-14(23)4-6-16;1-27-15-9(2-3-12(26)11-4-10(17)5-21-11)8-25(24-15)14-7-22-13(6-23-14)16(18,19)20;7-11(9,10)6-3-1-5(8)2-4-6;/h3-6,9-11,15,17H,2,7-8,12H2,1H3;6-8,10-11,21H,2-5H2,1H3;1-4H;1H/t15-,17+;10-,11+;;/m11../s1
InChIKeyNFBJKTYCFXULIL-VVLPDKIISA-N
MW1163.90 g/mol
LogP7.20
Rot. Bonds15
About 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride
4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride (PubChem CID 158546284) has the molecular formula C44H42Cl2F10N10O8S2 and a molecular weight of 1163.90 g/mol. Its IUPAC name is 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride.
Molecular Properties
| Compound Name | 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride |
|---|---|
| PubChem CID | 158546284 |
| Molecular Formula | C44H42Cl2F10N10O8S2 |
| Molecular Weight | 1163.90 g/mol |
| Exact Mass | 1162.18 |
| IUPAC Name | 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride |
| SMILES | COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1.COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1 |
| InChI | InChI=1S/C22H20F5N5O4S.C16H17F4N5O2.C6H4ClFO2S.ClH/c1-36-21-13(11-31(30-21)20-10-28-19(9-29-20)22(25,26)27)2-7-18(33)17-8-15(24)12-32(17)37(34,35)16-5-3-14(23)4-6-16;1-27-15-9(2-3-12(26)11-4-10(17)5-21-11)8-25(24-15)14-7-22-13(6-23-14)16(18,19)20;7-11(9,10)6-3-1-5(8)2-4-6;/h3-6,9-11,15,17H,2,7-8,12H2,1H3;6-8,10-11,21H,2-5H2,1H3;1-4H;1H/t15-,17+;10-,11+;;/m11../s1 |
| InChIKey | NFBJKTYCFXULIL-VVLPDKIISA-N |
| XLogP | 7.20 |
| TPSA | 223.35 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 76 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1163.90 |
| LogP ≤ 5 | 7.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride?
The IUPAC name of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride (CID 158546284) is 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride?
The canonical SMILES for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride is COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1.COc1nn(-c2cnc(C(F)(F)F)cn2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride?
The InChIKey is NFBJKTYCFXULIL-VVLPDKIISA-N. The full InChI is InChI=1S/C22H20F5N5O4S.C16H17F4N5O2.C6H4ClFO2S.ClH/c1-36-21-13(11-31(30-21)20-10-28-19(9-29-20)22(25,26)27)2-7-18(33)17-8-15(24)12-32(17)37(34,35)16-5-3-14(23)4-6-16;1-27-15-9(2-3-12(26)11-4-10(17)5-21-11)8-25(24-15)14-7-22-13(6-23-14)16(18,19)20;7-11(9,10)6-3-1-5(8)2-4-6;/h3-6,9-11,15,17H,2,7-8,12H2,1H3;6-8,10-11,21H,2-5H2,1H3;1-4H;1H/t15-,17+;10-,11+;;/m11../s1.
What are the key properties of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride?
4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride has a molecular weight of 1163.90 g/mol, XLogP of 7.20, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 158546284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158546284 — identifiers, structure, computed properties (public domain)
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