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

C24H25F4N5O7S2 — CID 118180815

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180815) has the molecular formula C24H25F4N5O7S2 and a molecular weight of 635.62 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118180815
• Molecular Formula: C24H25F4N5O7S2
• Molecular Weight: 635.62 g/mol
• Exact Mass: 635.11
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: Cn1cnc(S(=O)(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)c1
• InChI: InChI=1S/C24H25F4N5O7S2/c1-23(2,24(26,27)28)40-22(34)31-16-6-9-20-19(10-16)33(42(37,38)18-7-4-15(25)5-8-18)12-17(39-20)11-30-41(35,36)21-13-32(3)14-29-21/h4-10,13-14,17,30H,11-12H2,1-3H3,(H,31,34)/t17-/m0/s1
• InChIKey: WTQHPWZFOXXCCG-KRWDZBQOSA-N
• XLogP: 3.38
• TPSA: 148.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180815) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]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-[[(1-methylimidazol-4-yl)sulfonylamino]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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cn1cnc(S(=O)(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)c1.

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

The InChIKey is WTQHPWZFOXXCCG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25F4N5O7S2/c1-23(2,24(26,27)28)40-22(34)31-16-6-9-20-19(10-16)33(42(37,38)18-7-4-15(25)5-8-18)12-17(39-20)11-30-41(35,36)21-13-32(3)14-29-21/h4-10,13-14,17,30H,11-12H2,1-3H3,(H,31,34)/t17-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 635.62 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).