3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

C29H24F2N8O6S2 — CID 168872813

About 3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 168872813) has the molecular formula C29H24F2N8O6S2 and a molecular weight of 682.69 g/mol. Its IUPAC name is 3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 168872813
• Molecular Formula: C29H24F2N8O6S2
• Molecular Weight: 682.69 g/mol
• Exact Mass: 682.12
• IUPAC Name: 3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: Cc1nc(N(C)Cc2ccc3c(c2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)sc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F
• InChI: InChI=1S/C29H24F2N8O6S2/c1-13-24(23-18(30)11-33-28(37-23)35-15-4-3-5-16(10-15)47(32,44)45)46-29(34-13)38(2)12-14-6-7-17-21(22(14)31)27(43)39(26(17)42)19-8-9-20(40)36-25(19)41/h3-7,10-11,19H,8-9,12H2,1-2H3,(H2,32,44,45)(H,33,35,37)(H,36,40,41)
• InChIKey: GEBHJWOEKCYWNL-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 197.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.69
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of 3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 168872813) is 3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for 3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for 3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is Cc1nc(N(C)Cc2ccc3c(c2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)sc1-c1nc(Nc2cccc(S(N)(=O)=O)c2)ncc1F.

What is the InChIKey of 3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is GEBHJWOEKCYWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N8O6S2/c1-13-24(23-18(30)11-33-28(37-23)35-15-4-3-5-16(10-15)47(32,44)45)46-29(34-13)38(2)12-14-6-7-17-21(22(14)31)27(43)39(26(17)42)19-8-9-20(40)36-25(19)41/h3-7,10-11,19H,8-9,12H2,1-2H3,(H2,32,44,45)(H,33,35,37)(H,36,40,41).

What are the key properties of 3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?

3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 682.69 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 168872813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).