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

C21H22F4N4O6S — CID 122627487

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122627487) has the molecular formula C21H22F4N4O6S and a molecular weight of 534.49 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[(5-fluoro-3-pyridinyl)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-(acetamidomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 122627487
• Molecular Formula: C21H22F4N4O6S
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.12
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)NC[C@H]1CN(S(=O)(=O)c2cncc(F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C21H22F4N4O6S/c1-12(30)27-9-15-11-29(36(32,33)16-6-13(22)8-26-10-16)17-7-14(4-5-18(17)34-15)28-19(31)35-20(2,3)21(23,24)25/h4-8,10,15H,9,11H2,1-3H3,(H,27,30)(H,28,31)/t15-/m0/s1
• InChIKey: DKHUQAYNICFBJT-HNNXBMFYSA-N
• XLogP: 3.20
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	3.20
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)-2-(acetamidomethyl)-4-[(5-fluoro-3-pyridinyl)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-(acetamidomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122627487) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[(5-fluoro-3-pyridinyl)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-(acetamidomethyl)-4-[(5-fluoro-3-pyridinyl)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-(acetamidomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2cncc(F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

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

The InChIKey is DKHUQAYNICFBJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22F4N4O6S/c1-12(30)27-9-15-11-29(36(32,33)16-6-13(22)8-26-10-16)17-7-14(4-5-18(17)34-15)28-19(31)35-20(2,3)21(23,24)25/h4-8,10,15H,9,11H2,1-3H3,(H,27,30)(H,28,31)/t15-/m0/s1.

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 534.49 g/mol, XLogP of 3.20, 6 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)-2-(acetamidomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122627487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).