tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H25F3N4O5S — CID 118187274

IUPACtert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(Cc1ncc[nH]1)O2
InChIInChI=1S/C24H25F3N4O5S/c1-23(2,3)36-22(32)30-16-7-8-20-19(12-16)31(14-17(35-20)13-21-28-9-10-29-21)37(33,34)18-6-4-5-15(11-18)24(25,26)27/h4-12,17H,13-14H2,1-3H3,(H,28,29)(H,30,32)
InChIKeyPRPQJPLTJIGYDE-UHFFFAOYSA-N
MW538.55 g/mol
LogP4.97
Rot. Bonds5

About tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187274) has the molecular formula C24H25F3N4O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118187274
Molecular FormulaC24H25F3N4O5S
Molecular Weight538.55 g/mol
Exact Mass538.15
IUPAC Nametert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(Cc1ncc[nH]1)O2
InChIInChI=1S/C24H25F3N4O5S/c1-23(2,3)36-22(32)30-16-7-8-20-19(12-16)31(14-17(35-20)13-21-28-9-10-29-21)37(33,34)18-6-4-5-15(11-18)24(25,26)27/h4-12,17H,13-14H2,1-3H3,(H,28,29)(H,30,32)
InChIKeyPRPQJPLTJIGYDE-UHFFFAOYSA-N
XLogP4.97
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-1,1,1-trifluoro-2-methylpropan-2-yl (4-((4-fluorophenyl)sulfonyl)-2-((1-methyl-1H-imidazole-4-sulfonamido)methyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118180815
(S)-4-(((4-((4-fluorophenyl)sulfonyl)-6-((((1,1,1-trifluoro-2-methylpropan-2-yl)oxy)carbonyl)amino)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)carbamoyl)-1H-imidazole
CID 118180963
(S)-1,1,1-trifluoro-2-methylpropan-2-yl (4-((4-fluorophenyl)sulfonyl)-2-((4-methyl-1H-imidazole-5-carboxamido)methyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118180982
(S)-1,1,1-trifluoro-2-methylpropan-2-yl (4-((4-fluorophenyl)sulfonyl)-2-((2-methyl-1H-imidazole-4-carboxamido)methyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118180985
(S)-2-(((4-((4-fluorophenyl)sulfonyl)-6-((((1,1,1-trifluoro-2-methylpropan-2-yl)oxy)carbonyl)amino)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)carbamoyl)-1H-imidazole
CID 118181035
(R)-tert-butyl (2-(((4,5-dimethyl-1H-imidazol-2-yl)thio)methyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118187201
tert-butyl (2-((1-methyl-1H-imidazol-2-yl)methyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118187259
(R)-tert-butyl (2-(((4,5-dimethyl-1H-imidazol-2-yl)sulfonyl)methyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118187386
(S)-tert-butyl (2-((4H-1,2,4-triazol-4-yl)methyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118187483
(S)-tert-butyl (2-((1H-1,2,4-triazol-1-yl)methyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118187603
(S)-tert-butyl (2-((1H-1,2,3-triazol-1-yl)methyl)-4-((3-(trifluoromethyl(phenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)carbamate
CID 118187604
2,2,2-trifluoro-1,1-dimethylethyl {(2S)-2-[(acetylamino)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl}carbamate
CID 122627488

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187274) is tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(Cc1ncc[nH]1)O2.
What is the InChIKey of tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is PRPQJPLTJIGYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O5S/c1-23(2,3)36-22(32)30-16-7-8-20-19(12-16)31(14-17(35-20)13-21-28-9-10-29-21)37(33,34)18-6-4-5-15(11-18)24(25,26)27/h4-12,17H,13-14H2,1-3H3,(H,28,29)(H,30,32).
What are the key properties of tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 538.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1H-imidazol-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).