2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide

C24H17F4N3O5S — CID 123609574

About 2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide

2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide (PubChem CID 123609574) has the molecular formula C24H17F4N3O5S and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
• PubChem CID: 123609574
• Molecular Formula: C24H17F4N3O5S
• Molecular Weight: 535.48 g/mol
• Exact Mass: 535.08
• IUPAC Name: 2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
• SMILES: [C-]#[N+]c1cccc(S(=O)(=O)N2C[C@@H](CO)Oc3ccc(NC(=O)c4c(F)cccc4C(F)(F)F)cc32)c1
• InChI: InChI=1S/C24H17F4N3O5S/c1-29-14-4-2-5-17(10-14)37(34,35)31-12-16(13-32)36-21-9-8-15(11-20(21)31)30-23(33)22-18(24(26,27)28)6-3-7-19(22)25/h2-11,16,32H,12-13H2,(H,30,33)/t16-/m0/s1
• InChIKey: GQCNVXLVNWVESG-INIZCTEOSA-N
• XLogP: 4.60
• TPSA: 100.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide (CID 123609574) is 2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide is [C-]#[N+]c1cccc(S(=O)(=O)N2C[C@@H](CO)Oc3ccc(NC(=O)c4c(F)cccc4C(F)(F)F)cc32)c1.

What is the InChIKey of 2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide?

The InChIKey is GQCNVXLVNWVESG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H17F4N3O5S/c1-29-14-4-2-5-17(10-14)37(34,35)31-12-16(13-32)36-21-9-8-15(11-20(21)31)30-23(33)22-18(24(26,27)28)6-3-7-19(22)25/h2-11,16,32H,12-13H2,(H,30,33)/t16-/m0/s1.

What are the key properties of 2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide?

2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide has a molecular weight of 535.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 123609574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).