(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C21H18F7N5O5S — CID 118181163

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181163) has the molecular formula C21H18F7N5O5S and a molecular weight of 585.46 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118181163
• Molecular Formula: C21H18F7N5O5S
• Molecular Weight: 585.46 g/mol
• Exact Mass: 585.09
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(C(N=[N+]=[N-])C(F)(F)F)O2)C(F)(F)F
• InChI: InChI=1S/C21H18F7N5O5S/c1-19(2,21(26,27)28)38-18(34)30-12-5-8-15-14(9-12)33(39(35,36)13-6-3-11(22)4-7-13)10-16(37-15)17(31-32-29)20(23,24)25/h3-9,16-17H,10H2,1-2H3,(H,30,34)
• InChIKey: AZUHUTZHQLNXQE-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 133.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.46
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181163) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(C(N=[N+]=[N-])C(F)(F)F)O2)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is AZUHUTZHQLNXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F7N5O5S/c1-19(2,21(26,27)28)38-18(34)30-12-5-8-15-14(9-12)33(39(35,36)13-6-3-11(22)4-7-13)10-16(37-15)17(31-32-29)20(23,24)25/h3-9,16-17H,10H2,1-2H3,(H,30,34).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 585.46 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(1-azido-2,2,2-trifluoroethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118181163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).