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

C25H27F4N3O7S — CID 118180898

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methyloxetane-3-carbonyl)amino]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-[[(3-methyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180898) has the molecular formula C25H27F4N3O7S and a molecular weight of 589.56 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methyloxetane-3-carbonyl)amino]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-[[(3-methyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118180898
• Molecular Formula: C25H27F4N3O7S
• Molecular Weight: 589.56 g/mol
• Exact Mass: 589.15
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC1(C(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)COC1
• InChI: InChI=1S/C25H27F4N3O7S/c1-23(2,25(27,28)29)39-22(34)31-16-6-9-20-19(10-16)32(40(35,36)18-7-4-15(26)5-8-18)12-17(38-20)11-30-21(33)24(3)13-37-14-24/h4-10,17H,11-14H2,1-3H3,(H,30,33)(H,31,34)/t17-/m0/s1
• InChIKey: WQRGEPVWGDYVKD-KRWDZBQOSA-N
• XLogP: 3.82
• TPSA: 123.27 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	589.56
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
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-[[(3-methyloxetane-3-carbonyl)amino]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-[[(3-methyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180898) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methyloxetane-3-carbonyl)amino]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-[[(3-methyloxetane-3-carbonyl)amino]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-[[(3-methyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC1(C(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)COC1.

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

The InChIKey is WQRGEPVWGDYVKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27F4N3O7S/c1-23(2,25(27,28)29)39-22(34)31-16-6-9-20-19(10-16)32(40(35,36)18-7-4-15(26)5-8-18)12-17(38-20)11-30-21(33)24(3)13-37-14-24/h4-10,17H,11-14H2,1-3H3,(H,30,33)(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-[[(3-methyloxetane-3-carbonyl)amino]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-[[(3-methyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 589.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 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-[[(3-methyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).