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

C48H43ClF10N8O8S2 — CID 162075117

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

4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 162075117) has the molecular formula C48H43ClF10N8O8S2 and a molecular weight of 1149.49 g/mol. Its IUPAC name is 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
• PubChem CID: 162075117
• Molecular Formula: C48H43ClF10N8O8S2
• Molecular Weight: 1149.49 g/mol
• Exact Mass: 1148.22
• IUPAC Name: 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
• SMILES: COc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1.COc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=S(=O)(Cl)c1ccc(F)cc1
• InChI: InChI=1S/C24H21F5N4O4S.C18H18F4N4O2.C6H4ClFO2S/c1-37-22-12-30-19(15-10-31-23(32-11-15)24(27,28)29)8-14(22)2-7-21(34)20-9-17(26)13-33(20)38(35,36)18-5-3-16(25)4-6-18;1-28-16-9-24-13(11-6-25-17(26-7-11)18(20,21)22)4-10(16)2-3-15(27)14-5-12(19)8-23-14;7-11(9,10)6-3-1-5(8)2-4-6/h3-6,8,10-12,17,20H,2,7,9,13H2,1H3;4,6-7,9,12,14,23H,2-3,5,8H2,1H3;1-4H/t17-,20+;12-,14+;/m11./s1
• InChIKey: ZBPJTXCJJNKOCY-CJVHMQJTSA-N
• XLogP: 8.53
• TPSA: 213.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.49
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The IUPAC name of 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (CID 162075117) is 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

What is the SMILES notation for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The canonical SMILES for 4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is COc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1.COc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[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-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

The InChIKey is ZBPJTXCJJNKOCY-CJVHMQJTSA-N. The full InChI is InChI=1S/C24H21F5N4O4S.C18H18F4N4O2.C6H4ClFO2S/c1-37-22-12-30-19(15-10-31-23(32-11-15)24(27,28)29)8-14(22)2-7-21(34)20-9-17(26)13-33(20)38(35,36)18-5-3-16(25)4-6-18;1-28-16-9-24-13(11-6-25-17(26-7-11)18(20,21)22)4-10(16)2-3-15(27)14-5-12(19)8-23-14;7-11(9,10)6-3-1-5(8)2-4-6/h3-6,8,10-12,17,20H,2,7,9,13H2,1H3;4,6-7,9,12,14,23H,2-3,5,8H2,1H3;1-4H/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-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?

4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one has a molecular weight of 1149.49 g/mol, XLogP of 8.53, 15 rotatable bonds, 1 hydrogen bond donors, and 15 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-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 162075117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).