(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H23F4N5O6S — CID 118181035

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181035) has the molecular formula C24H23F4N5O6S and a molecular weight of 585.54 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118181035
• Molecular Formula: C24H23F4N5O6S
• Molecular Weight: 585.54 g/mol
• Exact Mass: 585.13
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CNC(=O)c1ncc[nH]1)O2)C(F)(F)F
• InChI: InChI=1S/C24H23F4N5O6S/c1-23(2,24(26,27)28)39-22(35)32-15-5-8-19-18(11-15)33(40(36,37)17-6-3-14(25)4-7-17)13-16(38-19)12-31-21(34)20-29-9-10-30-20/h3-11,16H,12-13H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)/t16-/m0/s1
• InChIKey: DKCYSNNSZWMBET-INIZCTEOSA-N
• XLogP: 3.82
• TPSA: 142.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181035) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CNC(=O)c1ncc[nH]1)O2)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is DKCYSNNSZWMBET-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F4N5O6S/c1-23(2,24(26,27)28)39-22(35)32-15-5-8-19-18(11-15)33(40(36,37)17-6-3-14(25)4-7-17)13-16(38-19)12-31-21(34)20-29-9-10-30-20/h3-11,16H,12-13H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)/t16-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 585.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118181035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).