4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxypyridin-1-ium-3-yl)-7-methyl-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;4-chloro-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide

C114H98ClN16O22S5+ — CID 160738755

About 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxypyridin-1-ium-3-yl)-7-methyl-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;4-chloro-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide

4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxypyridin-1-ium-3-yl)-7-methyl-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;4-chloro-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide (PubChem CID 160738755) has the molecular formula C114H98ClN16O22S5+ and a molecular weight of 2239.92 g/mol. Its IUPAC name is 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxypyridin-1-ium-3-yl)-7-methyl-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;4-chloro-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxypyridin-1-ium-3-yl)-7-methyl-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;4-chloro-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
• PubChem CID: 160738755
• Molecular Formula: C114H98ClN16O22S5+
• Molecular Weight: 2239.92 g/mol
• Exact Mass: 2237.53
• IUPAC Name: 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxypyridin-1-ium-3-yl)-7-methyl-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;4-chloro-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)cc1.Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(c1ccc[n+](O)c1)C2=O.Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(c1cccnc1)C2=O.O=C1c2cccc(NS(=O)(=O)c3ccc(-c4cnco4)cc3)c2C(=O)N1Cc1cccnc1.O=C1c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2C(=O)N1c1cccnc1
• InChI: InChI=1S/C24H23N3O5S.2C24H23N3O4S.C23H16N4O5S.C19H12ClN3O4S/c1-15-7-12-19(25-33(31,32)18-10-8-16(9-11-18)24(2,3)4)21-20(15)22(28)27(23(21)29)17-6-5-13-26(30)14-17;1-15-7-12-19(26-32(30,31)18-10-8-16(9-11-18)24(2,3)4)21-20(15)22(28)27(23(21)29)17-6-5-13-25-14-17;1-24(2,3)17-9-11-18(12-10-17)32(30,31)26-20-8-4-7-19-21(20)23(29)27(22(19)28)15-16-6-5-13-25-14-16;28-22-18-4-1-5-19(21(18)23(29)27(22)13-15-3-2-10-24-11-15)26-33(30,31)17-8-6-16(7-9-17)20-12-25-14-32-20;20-12-6-8-14(9-7-12)28(26,27)22-16-5-1-4-15-17(16)19(25)23(18(15)24)13-3-2-10-21-11-13/h5-14H,1-4H3,(H-,25,29,30);5-14,26H,1-4H3;4-14,26H,15H2,1-3H3;1-12,14,26H,13H2;1-11,22H/p+1
• InChIKey: PDPAWSCXTYRWDX-UHFFFAOYSA-O
• XLogP: 18.35
• TPSA: 519.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2239.92
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

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-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxypyridin-1-ium-3-yl)-7-methyl-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;4-chloro-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxypyridin-1-ium-3-yl)-7-methyl-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;4-chloro-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide (CID 160738755) is 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxypyridin-1-ium-3-yl)-7-methyl-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;4-chloro-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide.

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

The canonical SMILES for 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxypyridin-1-ium-3-yl)-7-methyl-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;4-chloro-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)cc1.Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(c1ccc[n+](O)c1)C2=O.Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(c1cccnc1)C2=O.O=C1c2cccc(NS(=O)(=O)c3ccc(-c4cnco4)cc3)c2C(=O)N1Cc1cccnc1.O=C1c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2C(=O)N1c1cccnc1.

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

The InChIKey is PDPAWSCXTYRWDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3O5S.2C24H23N3O4S.C23H16N4O5S.C19H12ClN3O4S/c1-15-7-12-19(25-33(31,32)18-10-8-16(9-11-18)24(2,3)4)21-20(15)22(28)27(23(21)29)17-6-5-13-26(30)14-17;1-15-7-12-19(26-32(30,31)18-10-8-16(9-11-18)24(2,3)4)21-20(15)22(28)27(23(21)29)17-6-5-13-25-14-17;1-24(2,3)17-9-11-18(12-10-17)32(30,31)26-20-8-4-7-19-21(20)23(29)27(22(19)28)15-16-6-5-13-25-14-16;28-22-18-4-1-5-19(21(18)23(29)27(22)13-15-3-2-10-24-11-15)26-33(30,31)17-8-6-16(7-9-17)20-12-25-14-32-20;20-12-6-8-14(9-7-12)28(26,27)22-16-5-1-4-15-17(16)19(25)23(18(15)24)13-3-2-10-21-11-13/h5-14H,1-4H3,(H-,25,29,30);5-14,26H,1-4H3;4-14,26H,15H2,1-3H3;1-12,14,26H,13H2;1-11,22H/p+1.

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

4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxypyridin-1-ium-3-yl)-7-methyl-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;4-chloro-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide has a molecular weight of 2239.92 g/mol, XLogP of 18.35, 23 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[2-(1-hydroxypyridin-1-ium-3-yl)-7-methyl-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-(7-methyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;4-chloro-N-(1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-(1,3-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 160738755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).