(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H30F5N5O8S — CID 118180796

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180796) has the molecular formula C24H30F5N5O8S and a molecular weight of 643.59 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)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-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118180796
• Molecular Formula: C24H30F5N5O8S
• Molecular Weight: 643.59 g/mol
• Exact Mass: 643.17
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](CNC(=O)C(C)(C)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OC(F)F)n1
• InChI: InChI=1S/C24H30F5N5O8S/c1-6-33-12-17(18(32-33)41-20(25)26)43(38,39)34-11-14(10-30-19(35)22(2,3)37)40-16-8-7-13(9-15(16)34)31-21(36)42-23(4,5)24(27,28)29/h7-9,12,14,20,37H,6,10-11H2,1-5H3,(H,30,35)(H,31,36)/t14-/m0/s1
• InChIKey: CITCLBWGQPKYHW-AWEZNQCLSA-N
• XLogP: 3.24
• TPSA: 161.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.59
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)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-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180796) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)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-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)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-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2C[C@H](CNC(=O)C(C)(C)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OC(F)F)n1.

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

The InChIKey is CITCLBWGQPKYHW-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H30F5N5O8S/c1-6-33-12-17(18(32-33)41-20(25)26)43(38,39)34-11-14(10-30-19(35)22(2,3)37)40-16-8-7-13(9-15(16)34)31-21(36)42-23(4,5)24(27,28)29/h7-9,12,14,20,37H,6,10-11H2,1-5H3,(H,30,35)(H,31,36)/t14-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 643.59 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(difluoromethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).