N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide

C26H25F4N3O6S — CID 138596604

About N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide

N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide (PubChem CID 138596604) has the molecular formula C26H25F4N3O6S and a molecular weight of 583.56 g/mol. Its IUPAC name is N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide
• PubChem CID: 138596604
• Molecular Formula: C26H25F4N3O6S
• Molecular Weight: 583.56 g/mol
• Exact Mass: 583.14
• IUPAC Name: N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide
• SMILES: COc1cc(S(=O)(=O)N2CC(CNC(=O)C(C)(C)O)Oc3ccc(-c4cccc(C(F)(F)F)n4)cc32)ccc1F
• InChI: InChI=1S/C26H25F4N3O6S/c1-25(2,35)24(34)31-13-16-14-33(40(36,37)17-8-9-18(27)22(12-17)38-3)20-11-15(7-10-21(20)39-16)19-5-4-6-23(32-19)26(28,29)30/h4-12,16,35H,13-14H2,1-3H3,(H,31,34)
• InChIKey: JYKXMSWUISBTMH-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide?

The IUPAC name of N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide (CID 138596604) is N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide?

The canonical SMILES for N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide is COc1cc(S(=O)(=O)N2CC(CNC(=O)C(C)(C)O)Oc3ccc(-c4cccc(C(F)(F)F)n4)cc32)ccc1F.

What is the InChIKey of N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide?

The InChIKey is JYKXMSWUISBTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O6S/c1-25(2,35)24(34)31-13-16-14-33(40(36,37)17-8-9-18(27)22(12-17)38-3)20-11-15(7-10-21(20)39-16)19-5-4-6-23(32-19)26(28,29)30/h4-12,16,35H,13-14H2,1-3H3,(H,31,34).

What are the key properties of N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide?

N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 583.56 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 138596604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).