ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

C25H25F7N2O7S — CID 123811760

IUPACethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
SMILESCCOC(=O)CCC1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C25H25F7N2O7S/c1-4-39-21(35)10-6-15-13-34(42(37,38)16-7-8-18(26)17(12-16)24(27,28)29)19-11-14(5-9-20(19)40-15)33-22(36)41-23(2,3)25(30,31)32/h5,7-9,11-12,15H,4,6,10,13H2,1-3H3,(H,33,36)
InChIKeyLXLFEHRARKKWRO-UHFFFAOYSA-N
MW630.54 g/mol
LogP6.03
Rot. Bonds8

About ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate

ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (PubChem CID 123811760) has the molecular formula C25H25F7N2O7S and a molecular weight of 630.54 g/mol. Its IUPAC name is ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
PubChem CID123811760
Molecular FormulaC25H25F7N2O7S
Molecular Weight630.54 g/mol
Exact Mass630.13
IUPAC Nameethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
SMILESCCOC(=O)CCC1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C25H25F7N2O7S/c1-4-39-21(35)10-6-15-13-34(42(37,38)16-7-8-18(26)17(12-16)24(27,28)29)19-11-14(5-9-20(19)40-15)33-22(36)41-23(2,3)25(30,31)32/h5,7-9,11-12,15H,4,6,10,13H2,1-3H3,(H,33,36)
InChIKeyLXLFEHRARKKWRO-UHFFFAOYSA-N
XLogP6.03
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate with MolForge

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Related Compounds

3-[(2S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
CID 122638003
3-[4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122638022
3-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122637898
3-[(2S)-4-(3-cyclopropyl-4-fluorophenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 118191914
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(2-acetamidopropan-2-yl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123685186
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181054
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122633236
2-cyclopropyl-3-[4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 122638090
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(ethylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187256
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-cyano-3-methylbutyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123379737
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123379632
tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;ethyl propanoate
CID 144873396

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate (CID 123811760) is ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is CCOC(=O)CCC1CN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.
What is the InChIKey of ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?
The InChIKey is LXLFEHRARKKWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F7N2O7S/c1-4-39-21(35)10-6-15-13-34(42(37,38)16-7-8-18(26)17(12-16)24(27,28)29)19-11-14(5-9-20(19)40-15)33-22(36)41-23(2,3)25(30,31)32/h5,7-9,11-12,15H,4,6,10,13H2,1-3H3,(H,33,36).
What are the key properties of ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate?
ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 630.54 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 123811760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).