4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide

C24H27F2N5O4S — CID 139389984

About 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide

4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 139389984) has the molecular formula C24H27F2N5O4S and a molecular weight of 519.57 g/mol. Its IUPAC name is 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
• PubChem CID: 139389984
• Molecular Formula: C24H27F2N5O4S
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.18
• IUPAC Name: 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
• SMILES: COCCNS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)cc1
• InChI: InChI=1S/C24H27F2N5O4S/c1-15(2)31-9-11-35-23-19(25)12-16(13-21(23)31)22-20(26)14-27-24(30-22)29-17-4-6-18(7-5-17)36(32,33)28-8-10-34-3/h4-7,12-15,28H,8-11H2,1-3H3,(H,27,29,30)
• InChIKey: UVNWLDYNLOHPKC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?

The IUPAC name of 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (CID 139389984) is 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.

What is the SMILES notation for 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?

The canonical SMILES for 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)cc1.

What is the InChIKey of 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?

The InChIKey is UVNWLDYNLOHPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O4S/c1-15(2)31-9-11-35-23-19(25)12-16(13-21(23)31)22-20(26)14-27-24(30-22)29-17-4-6-18(7-5-17)36(32,33)28-8-10-34-3/h4-7,12-15,28H,8-11H2,1-3H3,(H,27,29,30).

What are the key properties of 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?

4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 519.57 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 139389984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).