4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride

C50H46Cl2F10N6O6S2 — CID 159764095

IUPAC4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride
SMILESCc1cnc(CCC(=O)[C@@H]2C[C@@H](F)CN2)cc1-c1ccc(C(F)(F)F)nc1.Cc1cnc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C25H22F5N3O3S.C19H19F4N3O.C6H4ClFO2S.ClH/c1-15-12-31-19(11-21(15)16-2-9-24(32-13-16)25(28,29)30)5-8-23(34)22-10-18(27)14-33(22)37(35,36)20-6-3-17(26)4-7-20;1-11-8-24-14(3-4-17(27)16-6-13(20)10-25-16)7-15(11)12-2-5-18(26-9-12)19(21,22)23;7-11(9,10)6-3-1-5(8)2-4-6;/h2-4,6-7,9,11-13,18,22H,5,8,10,14H2,1H3;2,5,7-9,13,16,25H,3-4,6,10H2,1H3;1-4H;1H/t18-,22+;13-,16+;;/m11../s1
InChIKeyFESVQNVWFACSBQ-LDCDIXNLSA-N
MW1151.97 g/mol
LogP10.76
Rot. Bonds13

About 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride

4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride (PubChem CID 159764095) has the molecular formula C50H46Cl2F10N6O6S2 and a molecular weight of 1151.97 g/mol. Its IUPAC name is 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride
PubChem CID159764095
Molecular FormulaC50H46Cl2F10N6O6S2
Molecular Weight1151.97 g/mol
Exact Mass1150.21
IUPAC Name4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride
SMILESCc1cnc(CCC(=O)[C@@H]2C[C@@H](F)CN2)cc1-c1ccc(C(F)(F)F)nc1.Cc1cnc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C25H22F5N3O3S.C19H19F4N3O.C6H4ClFO2S.ClH/c1-15-12-31-19(11-21(15)16-2-9-24(32-13-16)25(28,29)30)5-8-23(34)22-10-18(27)14-33(22)37(35,36)20-6-3-17(26)4-7-20;1-11-8-24-14(3-4-17(27)16-6-13(20)10-25-16)7-15(11)12-2-5-18(26-9-12)19(21,22)23;7-11(9,10)6-3-1-5(8)2-4-6;/h2-4,6-7,9,11-13,18,22H,5,8,10,14H2,1H3;2,5,7-9,13,16,25H,3-4,6,10H2,1H3;1-4H;1H/t18-,22+;13-,16+;;/m11../s1
InChIKeyFESVQNVWFACSBQ-LDCDIXNLSA-N
XLogP10.76
TPSA169.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.97
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride?
The IUPAC name of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride (CID 159764095) is 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]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-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride?
The canonical SMILES for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride is Cc1cnc(CCC(=O)[C@@H]2C[C@@H](F)CN2)cc1-c1ccc(C(F)(F)F)nc1.Cc1cnc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1.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-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride?
The InChIKey is FESVQNVWFACSBQ-LDCDIXNLSA-N. The full InChI is InChI=1S/C25H22F5N3O3S.C19H19F4N3O.C6H4ClFO2S.ClH/c1-15-12-31-19(11-21(15)16-2-9-24(32-13-16)25(28,29)30)5-8-23(34)22-10-18(27)14-33(22)37(35,36)20-6-3-17(26)4-7-20;1-11-8-24-14(3-4-17(27)16-6-13(20)10-25-16)7-15(11)12-2-5-18(26-9-12)19(21,22)23;7-11(9,10)6-3-1-5(8)2-4-6;/h2-4,6-7,9,11-13,18,22H,5,8,10,14H2,1H3;2,5,7-9,13,16,25H,3-4,6,10H2,1H3;1-4H;1H/t18-,22+;13-,16+;;/m11../s1.
What are the key properties of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride?
4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride has a molecular weight of 1151.97 g/mol, XLogP of 10.76, 13 rotatable bonds, 1 hydrogen bond donors, and 11 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-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;hydrochloride is sourced from PubChem (CID 159764095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).