(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H30F3N5O6S — CID 123996898

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123996898) has the molecular formula C23H30F3N5O6S and a molecular weight of 561.58 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123996898
• Molecular Formula: C23H30F3N5O6S
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.19
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCCn1nc(C)cc1S(=O)(=O)N1CC(CNC(C)=O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc21
• InChI: InChI=1S/C23H30F3N5O6S/c1-6-9-30-20(10-14(2)29-30)38(34,35)31-13-17(12-27-15(3)32)36-19-8-7-16(11-18(19)31)28-21(33)37-22(4,5)23(24,25)26/h7-8,10-11,17H,6,9,12-13H2,1-5H3,(H,27,32)(H,28,33)
• InChIKey: BLJRUYSXRVAZKL-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123996898) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)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-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCCn1nc(C)cc1S(=O)(=O)N1CC(CNC(C)=O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc21.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is BLJRUYSXRVAZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O6S/c1-6-9-30-20(10-14(2)29-30)38(34,35)31-13-17(12-27-15(3)32)36-19-8-7-16(11-18(19)31)28-21(33)37-22(4,5)23(24,25)26/h7-8,10-11,17H,6,9,12-13H2,1-5H3,(H,27,32)(H,28,33).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 561.58 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123996898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).