tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C24H28F3NO6S — CID 147067600

IUPACtert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(O)CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C24H28F3NO6S/c1-15(29)10-18-14-28(35(31,32)19-7-5-6-17(13-19)24(25,26)27)20-11-16(8-9-21(20)33-18)12-22(30)34-23(2,3)4/h5-9,11,13,15,18,29H,10,12,14H2,1-4H3
InChIKeyBEKMZAUHUIRXGS-UHFFFAOYSA-N
MW515.55 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 147067600) has the molecular formula C24H28F3NO6S and a molecular weight of 515.55 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID147067600
Molecular FormulaC24H28F3NO6S
Molecular Weight515.55 g/mol
Exact Mass515.16
IUPAC Nametert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(O)CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C24H28F3NO6S/c1-15(29)10-18-14-28(35(31,32)19-7-5-6-17(13-19)24(25,26)27)20-11-16(8-9-21(20)33-18)12-22(30)34-23(2,3)4/h5-9,11,13,15,18,29H,10,12,14H2,1-4H3
InChIKeyBEKMZAUHUIRXGS-UHFFFAOYSA-N
XLogP4.32
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate with MolForge

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Related Compounds

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
tert-butyl 2-[(2S)-2-[2-(2-methylpropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 153038085
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
tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157104734
tert-butyl 2-[(2R)-2-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 160866587
tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 158942723
(2R)-2-(hydroxymethyl)-2-methyl-3-[(2S)-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 159433577
tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159941470
tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187268
ethyl (2S)-6-(2-methoxy-2-oxoethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 1485742
tert-butyl N-[(2R)-2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122633160
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 147067600) is tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(O)CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is BEKMZAUHUIRXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO6S/c1-15(29)10-18-14-28(35(31,32)19-7-5-6-17(13-19)24(25,26)27)20-11-16(8-9-21(20)33-18)12-22(30)34-23(2,3)4/h5-9,11,13,15,18,29H,10,12,14H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 515.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 147067600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).