5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide

C22H21FN6O5S2 — CID 69283776

About 5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide

5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide (PubChem CID 69283776) has the molecular formula C22H21FN6O5S2 and a molecular weight of 532.58 g/mol. Its IUPAC name is 5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
• PubChem CID: 69283776
• Molecular Formula: C22H21FN6O5S2
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.10
• IUPAC Name: 5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
• SMILES: COc1ccc(Nc2ncc(F)c(Nc3ccc(CN4CCSC(=O)C4=O)cc3)n2)cc1S(N)(=O)=O
• InChI: InChI=1S/C22H21FN6O5S2/c1-34-17-7-6-15(10-18(17)36(24,32)33)27-22-25-11-16(23)19(28-22)26-14-4-2-13(3-5-14)12-29-8-9-35-21(31)20(29)30/h2-7,10-11H,8-9,12H2,1H3,(H2,24,32,33)(H2,25,26,27,28)
• InChIKey: SVARWVWCGSYFGJ-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 156.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?

The IUPAC name of 5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide (CID 69283776) is 5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide.

What is the SMILES notation for 5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?

The canonical SMILES for 5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide is COc1ccc(Nc2ncc(F)c(Nc3ccc(CN4CCSC(=O)C4=O)cc3)n2)cc1S(N)(=O)=O.

What is the InChIKey of 5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?

The InChIKey is SVARWVWCGSYFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O5S2/c1-34-17-7-6-15(10-18(17)36(24,32)33)27-22-25-11-16(23)19(28-22)26-14-4-2-13(3-5-14)12-29-8-9-35-21(31)20(29)30/h2-7,10-11H,8-9,12H2,1H3,(H2,24,32,33)(H2,25,26,27,28).

What are the key properties of 5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?

5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide has a molecular weight of 532.58 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(2,3-dioxothiomorpholin-4-yl)methyl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 69283776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).