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

C119H107Cl4FN15O24S5+3 — CID 160579359

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

4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-fluoro-N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 160579359) has the molecular formula C119H107Cl4FN15O24S5+3 and a molecular weight of 2452.39 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-fluoro-N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-fluoro-N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
• PubChem CID: 160579359
• Molecular Formula: C119H107Cl4FN15O24S5+3
• Molecular Weight: 2452.39 g/mol
• Exact Mass: 2448.49
• IUPAC Name: 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-fluoro-N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cc[n+](O)cc2)C3=O)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2ccc[n+](O)c2)C3=O)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1.CCOc1cccc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)[n+]1O.[C-]#[N+]c1cccc(CN2C(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3C2=O)c1
• InChI: InChI=1S/C25H24ClN3O6S.2C24H22ClN3O5S.C24H22ClN3O4S.C22H14FN3O4S/c1-5-35-20-8-6-7-19(29(20)32)28-23(30)21-17(26)13-14-18(22(21)24(28)31)27-36(33,34)16-11-9-15(10-12-16)25(2,3)4;1-24(2,3)16-4-6-17(7-5-16)34(32,33)26-19-9-8-18(25)20-21(19)23(30)28(22(20)29)14-15-10-12-27(31)13-11-15;1-24(2,3)16-6-8-17(9-7-16)34(32,33)26-19-11-10-18(25)20-21(19)23(30)28(22(20)29)14-15-5-4-12-27(31)13-15;1-24(2,3)16-6-8-17(9-7-16)33(31,32)27-19-11-10-18(25)20-21(19)23(30)28(22(20)29)14-15-5-4-12-26-13-15;1-24-16-5-2-4-14(12-16)13-26-21(27)18-6-3-7-19(20(18)22(26)28)25-31(29,30)17-10-8-15(23)9-11-17/h6-14H,5H2,1-4H3,(H-,27,31,32);2*4-13H,14H2,1-3H3,(H-,26,30,31);4-13,27H,14H2,1-3H3;2-12,25H,13H2/p+3
• InChIKey: HPLZNKKEXYWXAW-UHFFFAOYSA-Q
• XLogP: 20.28
• TPSA: 516.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2452.39
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-fluoro-N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-fluoro-N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 160579359) is 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-fluoro-N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

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

The canonical SMILES for 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-fluoro-N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cc[n+](O)cc2)C3=O)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2ccc[n+](O)c2)C3=O)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1.CCOc1cccc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)[n+]1O.[C-]#[N+]c1cccc(CN2C(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3C2=O)c1.

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

The InChIKey is HPLZNKKEXYWXAW-UHFFFAOYSA-Q. The full InChI is InChI=1S/C25H24ClN3O6S.2C24H22ClN3O5S.C24H22ClN3O4S.C22H14FN3O4S/c1-5-35-20-8-6-7-19(29(20)32)28-23(30)21-17(26)13-14-18(22(21)24(28)31)27-36(33,34)16-11-9-15(10-12-16)25(2,3)4;1-24(2,3)16-4-6-17(7-5-16)34(32,33)26-19-9-8-18(25)20-21(19)23(30)28(22(20)29)14-15-10-12-27(31)13-11-15;1-24(2,3)16-6-8-17(9-7-16)34(32,33)26-19-11-10-18(25)20-21(19)23(30)28(22(20)29)14-15-5-4-12-27(31)13-15;1-24(2,3)16-6-8-17(9-7-16)33(31,32)27-19-11-10-18(25)20-21(19)23(30)28(22(20)29)14-15-5-4-12-26-13-15;1-24-16-5-2-4-14(12-16)13-26-21(27)18-6-3-7-19(20(18)22(26)28)25-31(29,30)17-10-8-15(23)9-11-17/h6-14H,5H2,1-4H3,(H-,27,31,32);2*4-13H,14H2,1-3H3,(H-,26,30,31);4-13,27H,14H2,1-3H3;2-12,25H,13H2/p+3.

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

4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-fluoro-N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 2452.39 g/mol, XLogP of 20.28, 26 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[7-chloro-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(6-ethoxy-1-hydroxypyridin-1-ium-2-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-[(1-hydroxypyridin-1-ium-4-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-fluoro-N-[2-[(3-isocyanophenyl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 160579359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).