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

C48H40Cl2F12N6O6S2 — CID 159004119

IUPAC4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride
SMILESCl.O=C(CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1.O=C(CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C24H19F6N3O3S.C18H16F5N3O.C6H4ClFO2S.ClH/c25-16-3-5-18(6-4-16)37(35,36)33-13-17(26)11-20(33)21(34)7-1-14-9-19(32-23(27)10-14)15-2-8-22(31-12-15)24(28,29)30;19-12-7-14(24-9-12)15(27)3-1-10-5-13(26-17(20)6-10)11-2-4-16(25-8-11)18(21,22)23;7-11(9,10)6-3-1-5(8)2-4-6;/h2-6,8-10,12,17,20H,1,7,11,13H2;2,4-6,8,12,14,24H,1,3,7,9H2;1-4H;1H/t17-,20+;12-,14+;;/m11../s1
InChIKeyTVUIGLYJZVHVJV-BTKWRDOESA-N
MW1159.90 g/mol
LogP10.42
Rot. Bonds13

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

4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride (PubChem CID 159004119) has the molecular formula C48H40Cl2F12N6O6S2 and a molecular weight of 1159.90 g/mol. Its IUPAC name is 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride
PubChem CID159004119
Molecular FormulaC48H40Cl2F12N6O6S2
Molecular Weight1159.90 g/mol
Exact Mass1158.16
IUPAC Name4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride
SMILESCl.O=C(CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1.O=C(CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C24H19F6N3O3S.C18H16F5N3O.C6H4ClFO2S.ClH/c25-16-3-5-18(6-4-16)37(35,36)33-13-17(26)11-20(33)21(34)7-1-14-9-19(32-23(27)10-14)15-2-8-22(31-12-15)24(28,29)30;19-12-7-14(24-9-12)15(27)3-1-10-5-13(26-17(20)6-10)11-2-4-16(25-8-11)18(21,22)23;7-11(9,10)6-3-1-5(8)2-4-6;/h2-6,8-10,12,17,20H,1,7,11,13H2;2,4-6,8,12,14,24H,1,3,7,9H2;1-4H;1H/t17-,20+;12-,14+;;/m11../s1
InChIKeyTVUIGLYJZVHVJV-BTKWRDOESA-N
XLogP10.42
TPSA169.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.90
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridyl]-4-pyridyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118008305
N-[(2S,5S)-4,4-difluoro-3-oxo-1,6-diphenyl-5-(2-pyridin-2-ylethylsulfonylamino)hexan-2-yl]-2-pyridin-2-ylethanesulfonamide
CID 18655630
4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide
CID 22901613
N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 123653603
N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide
CID 144826249
3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 146828564
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one
CID 147931253
1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
CID 148018329
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
CID 148076775
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one
CID 148356513
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one
CID 148424547
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-fluoro-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one
CID 148441778

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride?
The IUPAC name of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride (CID 159004119) is 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-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-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride?
The canonical SMILES for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride is Cl.O=C(CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1.O=C(CCc1cc(F)nc(-c2ccc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.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-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride?
The InChIKey is TVUIGLYJZVHVJV-BTKWRDOESA-N. The full InChI is InChI=1S/C24H19F6N3O3S.C18H16F5N3O.C6H4ClFO2S.ClH/c25-16-3-5-18(6-4-16)37(35,36)33-13-17(26)11-20(33)21(34)7-1-14-9-19(32-23(27)10-14)15-2-8-22(31-12-15)24(28,29)30;19-12-7-14(24-9-12)15(27)3-1-10-5-13(26-17(20)6-10)11-2-4-16(25-8-11)18(21,22)23;7-11(9,10)6-3-1-5(8)2-4-6;/h2-6,8-10,12,17,20H,1,7,11,13H2;2,4-6,8,12,14,24H,1,3,7,9H2;1-4H;1H/t17-,20+;12-,14+;;/m11../s1.
What are the key properties of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride?
4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride has a molecular weight of 1159.90 g/mol, XLogP of 10.42, 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-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[2-fluoro-6-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride is sourced from PubChem (CID 159004119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).