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

C20H24F3N5O6S — CID 122627488

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-methylimidazol-2-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2nccn2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C20H24F3N5O6S/c1-12(29)25-10-14-11-28(35(31,32)17-24-7-8-27(17)4)15-9-13(5-6-16(15)33-14)26-18(30)34-19(2,3)20(21,22)23/h5-9,14H,10-11H2,1-4H3,(H,25,29)(H,26,30)/t14-/m0/s1
InChIKeyLWRQQWUHOQFIBU-AWEZNQCLSA-N
MW519.50 g/mol
LogP2.40
Rot. Bonds6

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-methylimidazol-2-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122627488) has the molecular formula C20H24F3N5O6S and a molecular weight of 519.50 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-methylimidazol-2-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-(acetamidomethyl)-4-(1-methylimidazol-2-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID122627488
Molecular FormulaC20H24F3N5O6S
Molecular Weight519.50 g/mol
Exact Mass519.14
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-methylimidazol-2-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@H]1CN(S(=O)(=O)c2nccn2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C20H24F3N5O6S/c1-12(29)25-10-14-11-28(35(31,32)17-24-7-8-27(17)4)15-9-13(5-6-16(15)33-14)26-18(30)34-19(2,3)20(21,22)23/h5-9,14H,10-11H2,1-4H3,(H,25,29)(H,26,30)/t14-/m0/s1
InChIKeyLWRQQWUHOQFIBU-AWEZNQCLSA-N
XLogP2.40
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-methylimidazol-2-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-(acetamidomethyl)-4-(1-methylimidazol-2-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122627488) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-methylimidazol-2-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-(acetamidomethyl)-4-(1-methylimidazol-2-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-(acetamidomethyl)-4-(1-methylimidazol-2-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2nccn2C)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-(1-methylimidazol-2-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is LWRQQWUHOQFIBU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24F3N5O6S/c1-12(29)25-10-14-11-28(35(31,32)17-24-7-8-27(17)4)15-9-13(5-6-16(15)33-14)26-18(30)34-19(2,3)20(21,22)23/h5-9,14H,10-11H2,1-4H3,(H,25,29)(H,26,30)/t14-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-methylimidazol-2-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(1-methylimidazol-2-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 519.50 g/mol, XLogP of 2.40, 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-(acetamidomethyl)-4-(1-methylimidazol-2-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122627488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).