(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C20H26F3N5O5S — CID 144873551

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 144873551) has the molecular formula C20H26F3N5O5S and a molecular weight of 505.52 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 144873551
• Molecular Formula: C20H26F3N5O5S
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.16
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](CN)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(C)n1
• InChI: InChI=1S/C20H26F3N5O5S/c1-5-27-11-17(12(2)26-27)34(30,31)28-10-14(9-24)32-16-7-6-13(8-15(16)28)25-18(29)33-19(3,4)20(21,22)23/h6-8,11,14H,5,9-10,24H2,1-4H3,(H,25,29)/t14-/m0/s1
• InChIKey: LZPRJVRQRPUMOQ-AWEZNQCLSA-N
• XLogP: 3.02
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	3.02
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-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 144873551) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-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-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2C[C@H](CN)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(C)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is LZPRJVRQRPUMOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26F3N5O5S/c1-5-27-11-17(12(2)26-27)34(30,31)28-10-14(9-24)32-16-7-6-13(8-15(16)28)25-18(29)33-19(3,4)20(21,22)23/h6-8,11,14H,5,9-10,24H2,1-4H3,(H,25,29)/t14-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 505.52 g/mol, XLogP of 3.02, 6 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-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 144873551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).