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

C23H24F3N5O5S — CID 118187603

IUPACtert-butyl N-[(2S)-2-(1,2,4-triazol-1-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)C[C@H](Cn1cncn1)O2
InChIInChI=1S/C23H24F3N5O5S/c1-22(2,3)36-21(32)29-16-7-8-20-19(10-16)31(12-17(35-20)11-30-14-27-13-28-30)37(33,34)18-6-4-5-15(9-18)23(24,25)26/h4-10,13-14,17H,11-12H2,1-3H3,(H,29,32)/t17-/m0/s1
InChIKeyBHFJABVHVFQANJ-KRWDZBQOSA-N
MW539.54 g/mol
LogP4.30
Rot. Bonds5

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

tert-butyl N-[(2S)-2-(1,2,4-triazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187603) has the molecular formula C23H24F3N5O5S and a molecular weight of 539.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(1,2,4-triazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(1,2,4-triazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118187603
Molecular FormulaC23H24F3N5O5S
Molecular Weight539.54 g/mol
Exact Mass539.15
IUPAC Nametert-butyl N-[(2S)-2-(1,2,4-triazol-1-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)C[C@H](Cn1cncn1)O2
InChIInChI=1S/C23H24F3N5O5S/c1-22(2,3)36-21(32)29-16-7-8-20-19(10-16)31(12-17(35-20)11-30-14-27-13-28-30)37(33,34)18-6-4-5-15(9-18)23(24,25)26/h4-10,13-14,17H,11-12H2,1-3H3,(H,29,32)/t17-/m0/s1
InChIKeyBHFJABVHVFQANJ-KRWDZBQOSA-N
XLogP4.30
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 118180672
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CID 118187259
CID 118187259
CID 118187274
CID 118187274
CID 118187483
CID 118187483
CID 118187597
CID 118187597
CID 118187604
CID 118187604
CID 118187605
CID 118187605
CID 118187627
CID 118187627
CID 118187633
CID 118187633
CID 118163393
CID 118163393
CID 118163672
CID 118163672
CID 118163713
CID 118163713

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(1,2,4-triazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(1,2,4-triazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187603) is tert-butyl N-[(2S)-2-(1,2,4-triazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(1,2,4-triazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(1,2,4-triazol-1-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)C[C@H](Cn1cncn1)O2.
What is the InChIKey of tert-butyl N-[(2S)-2-(1,2,4-triazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is BHFJABVHVFQANJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24F3N5O5S/c1-22(2,3)36-21(32)29-16-7-8-20-19(10-16)31(12-17(35-20)11-30-14-27-13-28-30)37(33,34)18-6-4-5-15(9-18)23(24,25)26/h4-10,13-14,17H,11-12H2,1-3H3,(H,29,32)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(1,2,4-triazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[(2S)-2-(1,2,4-triazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 539.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(1,2,4-triazol-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).