4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide

C₈₉H₈₂F₅N₁₇O₉S₄ — CID 159427368

About 4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide

4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 159427368) has the molecular formula C₈₉H₈₂F₅N₁₇O₉S₄ and a molecular weight of 1757.00 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 159427368
• Molecular Formula: C₈₉H₈₂F₅N₁₇O₉S₄
• Molecular Weight: 1757.00 g/mol
• Exact Mass: 1755.53
• IUPAC Name: 4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
• SMILES: CC(C)c1ccc(S(=O)(=O)Nc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.CCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2cccc3ncccc23)cc1.Cc1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n(-c2cccc3ncccc23)n1.[C-]#[N+]c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc3ncccc23)n1
• InChI: InChI=1S/C24H26N4O2S.C23H21N5O2S.C22H20F2N4O2S.C20H15F3N4O3S/c1-5-24(3,4)18-11-13-19(14-12-18)31(29,30)27-23-16-17(2)26-28(23)22-10-6-9-21-20(22)8-7-15-25-21;1-23(2,3)16-10-12-17(13-11-16)31(29,30)27-22-15-21(24-4)26-28(22)20-9-5-8-19-18(20)7-6-14-25-19;1-14(2)15-8-10-16(11-9-15)31(29,30)27-21-13-19(22(23)24)26-28(21)20-7-3-6-18-17(20)5-4-12-25-18;1-13-12-19(27(25-13)18-6-2-5-17-16(18)4-3-11-24-17)26-31(28,29)15-9-7-14(8-10-15)30-20(21,22)23/h6-16,27H,5H2,1-4H3;5-15,27H,1-3H3;3-14,22,27H,1-2H3;2-12,26H,1H3
• InChIKey: LQNOWOWBXDPPNI-UHFFFAOYSA-N
• XLogP: 20.00
• TPSA: 321.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.00
LogP ≤ 5	20.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide (CID 159427368) is 4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2cc(C(F)F)nn2-c2cccc3ncccc23)cc1.CCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2cccc3ncccc23)cc1.Cc1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n(-c2cccc3ncccc23)n1.[C-]#[N+]c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc3ncccc23)n1.

What is the InChIKey of 4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is LQNOWOWBXDPPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S.C23H21N5O2S.C22H20F2N4O2S.C20H15F3N4O3S/c1-5-24(3,4)18-11-13-19(14-12-18)31(29,30)27-23-16-17(2)26-28(23)22-10-6-9-21-20(22)8-7-15-25-21;1-23(2,3)16-10-12-17(13-11-16)31(29,30)27-22-15-21(24-4)26-28(22)20-9-5-8-19-18(20)7-6-14-25-19;1-14(2)15-8-10-16(11-9-15)31(29,30)27-21-13-19(22(23)24)26-28(21)20-7-3-6-18-17(20)5-4-12-25-18;1-13-12-19(27(25-13)18-6-2-5-17-16(18)4-3-11-24-17)26-31(28,29)15-9-7-14(8-10-15)30-20(21,22)23/h6-16,27H,5H2,1-4H3;5-15,27H,1-3H3;3-14,22,27H,1-2H3;2-12,26H,1H3.

What are the key properties of 4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide?

4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 1757.00 g/mol, XLogP of 20.00, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-(3-isocyano-1-quinolin-5-ylpyrazol-5-yl)benzenesulfonamide;N-[3-(difluoromethyl)-1-quinolin-5-ylpyrazol-5-yl]-4-propan-2-ylbenzenesulfonamide;4-(2-methylbutan-2-yl)-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide;N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 159427368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159427368 — identifiers, structure, computed properties (public domain)

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