ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate

C21H28BrF2NO5S — CID 163809707

IUPACethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@@]1(N[S@@](=O)C(C)(C)C)CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C21H28BrF2NO5S/c1-5-29-17(26)21(23,24)20(25-31(27)18(2,3)4)12-19(9-6-10-28-13-19)30-16-8-7-14(22)11-15(16)20/h7-8,11,25H,5-6,9-10,12-13H2,1-4H3/t19?,20-,31+/m1/s1
InChIKeyNMDWWHPFIHGKDT-IORGRTHLSA-N
MW524.42 g/mol
LogP4.23
Rot. Bonds5

About ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate

ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate (PubChem CID 163809707) has the molecular formula C21H28BrF2NO5S and a molecular weight of 524.42 g/mol. Its IUPAC name is ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate
PubChem CID163809707
Molecular FormulaC21H28BrF2NO5S
Molecular Weight524.42 g/mol
Exact Mass523.08
IUPAC Nameethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@@]1(N[S@@](=O)C(C)(C)C)CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C21H28BrF2NO5S/c1-5-29-17(26)21(23,24)20(25-31(27)18(2,3)4)12-19(9-6-10-28-13-19)30-16-8-7-14(22)11-15(16)20/h7-8,11,25H,5-6,9-10,12-13H2,1-4H3/t19?,20-,31+/m1/s1
InChIKeyNMDWWHPFIHGKDT-IORGRTHLSA-N
XLogP4.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate with MolForge

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Related Compounds

ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059492
ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059332
N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate
CID 162197937
CID 71077822
CID 71077822
ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate
CID 132524633
CID 71077749
CID 71077749
N-(7-bromo-4-methyl-2,3-dihydrochromen-4-yl)-2-methylpropane-2-sulfinamide
CID 178039158
N-[3-(5-bromo-2-fluorophenyl)oxan-3-yl]-2,2,2-trifluoroacetamide
CID 145089084
ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 170356452
ethyl 2-(3-bromo-1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetate
CID 162341501
N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
CID 130407805
CID 58424436
CID 58424436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate (CID 163809707) is ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)[C@@]1(N[S@@](=O)C(C)(C)C)CC2(CCCOC2)Oc2ccc(Br)cc21.
What is the InChIKey of ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate?
The InChIKey is NMDWWHPFIHGKDT-IORGRTHLSA-N. The full InChI is InChI=1S/C21H28BrF2NO5S/c1-5-29-17(26)21(23,24)20(25-31(27)18(2,3)4)12-19(9-6-10-28-13-19)30-16-8-7-14(22)11-15(16)20/h7-8,11,25H,5-6,9-10,12-13H2,1-4H3/t19?,20-,31+/m1/s1.
What are the key properties of ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate?
ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate has a molecular weight of 524.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-6-bromo-4-[[(S)-tert-butylsulfinyl]amino]spiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroacetate is sourced from PubChem (CID 163809707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).