tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C21H24ClFN2O5S — CID 153258678

IUPACtert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(Cl)c2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CN)O2
InChIInChI=1S/C21H24ClFN2O5S/c1-21(2,3)30-19(26)10-13-8-17(22)20-18(9-13)25(12-15(11-24)29-20)31(27,28)16-6-4-14(23)5-7-16/h4-9,15H,10-12,24H2,1-3H3/t15-/m0/s1
InChIKeyWUTXMINSSGHXRC-HNNXBMFYSA-N
MW470.95 g/mol
LogP3.28
Rot. Bonds5

About tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 153258678) has the molecular formula C21H24ClFN2O5S and a molecular weight of 470.95 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID153258678
Molecular FormulaC21H24ClFN2O5S
Molecular Weight470.95 g/mol
Exact Mass470.11
IUPAC Nametert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1cc(Cl)c2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CN)O2
InChIInChI=1S/C21H24ClFN2O5S/c1-21(2,3)30-19(26)10-13-8-17(22)20-18(9-13)25(12-15(11-24)29-20)31(27,28)16-6-4-14(23)5-7-16/h4-9,15H,10-12,24H2,1-3H3/t15-/m0/s1
InChIKeyWUTXMINSSGHXRC-HNNXBMFYSA-N
XLogP3.28
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159480022
tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159402106
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(benzenesulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 158906434
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 149390020
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethoxyethylsulfonyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 147674314
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 146802664
methyl 5-[(2R)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxopentanoate
CID 149417543
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3R)-5-oxohexan-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 160818493
tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 158906068
3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 147421228
tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 149383235
2,2-dimethyl-3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 158924329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 153258678) is tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(C)(C)OC(=O)Cc1cc(Cl)c2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CN)O2.
What is the InChIKey of tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is WUTXMINSSGHXRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24ClFN2O5S/c1-21(2,3)30-19(26)10-13-8-17(22)20-18(9-13)25(12-15(11-24)29-20)31(27,28)16-6-4-14(23)5-7-16/h4-9,15H,10-12,24H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 470.95 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-(aminomethyl)-8-chloro-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 153258678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).