4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

C109H82Cl6F8N16O22S5+2 — CID 159534926

About 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 159534926) has the molecular formula C109H82Cl6F8N16O22S5+2 and a molecular weight of 2492.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 159534926
• Molecular Formula: C109H82Cl6F8N16O22S5+2
• Molecular Weight: 2492.98 g/mol
• Exact Mass: 2488.24
• IUPAC Name: 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc(F)cn2)C3=O)cc1.Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1.Cc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)n1.O=C1c2c(Cl)ccc(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2C(=O)N1Cc1ccc[n+](O)c1.O=C1c2c(Cl)ccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)c2C(=O)N1Cc1ccc[n+](O)c1
• InChI: InChI=1S/C23H19ClFN3O4S.C23H21ClN4O4S.C21H12Cl2F3N3O5S.C21H12ClF4N3O5S.C21H16ClN3O4S/c1-23(2,3)13-4-7-15(8-5-13)33(31,32)27-17-10-9-16(24)19-20(17)22(30)28(21(19)29)18-11-6-14(25)12-26-18;1-13-11-25-12-18(26-13)28-21(29)19-16(24)9-10-17(20(19)22(28)30)27-33(31,32)15-7-5-14(6-8-15)23(2,3)4;22-14-4-3-12(8-13(14)21(24,25)26)35(33,34)27-16-6-5-15(23)17-18(16)20(31)29(19(17)30)10-11-2-1-7-28(32)9-11;22-14-4-6-16(27-35(33,34)12-3-5-15(23)13(8-12)21(24,25)26)18-17(14)19(30)29(20(18)31)10-11-2-1-7-28(32)9-11;1-13-4-6-15(7-5-13)30(28,29)24-17-9-8-16(22)18-19(17)21(27)25(20(18)26)12-14-3-2-10-23-11-14/h4-12,27H,1-3H3;5-12,27H,1-4H3;2*1-9H,10H2,(H-,27,31,32);2-11,24H,12H2,1H3/p+2
• InChIKey: DDEYPOIJXBSTKP-UHFFFAOYSA-P
• XLogP: 20.50
• TPSA: 517.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2492.98
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (CID 159534926) is 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc(F)cn2)C3=O)cc1.Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1.Cc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)n1.O=C1c2c(Cl)ccc(NS(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2C(=O)N1Cc1ccc[n+](O)c1.O=C1c2c(Cl)ccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)c2C(=O)N1Cc1ccc[n+](O)c1.

What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is DDEYPOIJXBSTKP-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H19ClFN3O4S.C23H21ClN4O4S.C21H12Cl2F3N3O5S.C21H12ClF4N3O5S.C21H16ClN3O4S/c1-23(2,3)13-4-7-15(8-5-13)33(31,32)27-17-10-9-16(24)19-20(17)22(30)28(21(19)29)18-11-6-14(25)12-26-18;1-13-11-25-12-18(26-13)28-21(29)19-16(24)9-10-17(20(19)22(28)30)27-33(31,32)15-7-5-14(6-8-15)23(2,3)4;22-14-4-3-12(8-13(14)21(24,25)26)35(33,34)27-16-6-5-15(23)17-18(16)20(31)29(19(17)30)10-11-2-1-7-28(32)9-11;22-14-4-6-16(27-35(33,34)12-3-5-15(23)13(8-12)21(24,25)26)18-17(14)19(30)29(20(18)31)10-11-2-1-7-28(32)9-11;1-13-4-6-15(7-5-13)30(28,29)24-17-9-8-16(22)18-19(17)21(27)25(20(18)26)12-14-3-2-10-23-11-14/h4-12,27H,1-3H3;5-12,27H,1-4H3;2*1-9H,10H2,(H-,27,31,32);2-11,24H,12H2,1H3/p+2.

What are the key properties of 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?

4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 2492.98 g/mol, XLogP of 20.50, 23 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[7-chloro-2-(5-fluoro-2-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-methylpyrazin-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-chloro-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide;N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 159534926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).