methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide

C31H38F8N2O5S2 — CID 158506836

IUPACmethyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@](CF)(c1ccccc1F)C(F)(F)C=O.COC(=O)/C=C/C(F)(F)[C@](CF)(N[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C17H21F4NO3S.C14H17F4NO2S/c1-15(2,3)26(24)22-16(11-18,12-7-5-6-8-13(12)19)17(20,21)10-9-14(23)25-4;1-12(2,3)22(21)19-13(8-15,14(17,18)9-20)10-6-4-5-7-11(10)16/h5-10,22H,11H2,1-4H3;4-7,9,19H,8H2,1-3H3/b10-9+;/t16-,26-;13-,22-/m11/s1
InChIKeyHKOHMZAYLYOPTP-QSHHSMPGSA-N
MW734.77 g/mol
LogP6.28
Rot. Bonds13

About methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide

methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide (PubChem CID 158506836) has the molecular formula C31H38F8N2O5S2 and a molecular weight of 734.77 g/mol. Its IUPAC name is methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Namemethyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
PubChem CID158506836
Molecular FormulaC31H38F8N2O5S2
Molecular Weight734.77 g/mol
Exact Mass734.21
IUPAC Namemethyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@](CF)(c1ccccc1F)C(F)(F)C=O.COC(=O)/C=C/C(F)(F)[C@](CF)(N[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C17H21F4NO3S.C14H17F4NO2S/c1-15(2,3)26(24)22-16(11-18,12-7-5-6-8-13(12)19)17(20,21)10-9-14(23)25-4;1-12(2,3)22(21)19-13(8-15,14(17,18)9-20)10-6-4-5-7-11(10)16/h5-10,22H,11H2,1-4H3;4-7,9,19H,8H2,1-3H3/b10-9+;/t16-,26-;13-,22-/m11/s1
InChIKeyHKOHMZAYLYOPTP-QSHHSMPGSA-N
XLogP6.28
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.77
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide with MolForge

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Related Compounds

2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
CID 121334358
N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90302994
(R)-N-[(2S)-2-(2-fluorophenyl)pent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 118399552
(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid
CID 126569884
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
(R)-N-[(2R,3R)-2-(2-fluorophenyl)-3-methoxy-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90147603
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 126733747
(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163710470
(R)-N-[(2R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 70815832
N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 70815826
ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
CID 71560373

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide?
The IUPAC name of methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide (CID 158506836) is methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide.
What is the SMILES notation for methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide?
The canonical SMILES for methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@](CF)(c1ccccc1F)C(F)(F)C=O.COC(=O)/C=C/C(F)(F)[C@](CF)(N[S@](=O)C(C)(C)C)c1ccccc1F.
What is the InChIKey of methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide?
The InChIKey is HKOHMZAYLYOPTP-QSHHSMPGSA-N. The full InChI is InChI=1S/C17H21F4NO3S.C14H17F4NO2S/c1-15(2,3)26(24)22-16(11-18,12-7-5-6-8-13(12)19)17(20,21)10-9-14(23)25-4;1-12(2,3)22(21)19-13(8-15,14(17,18)9-20)10-6-4-5-7-11(10)16/h5-10,22H,11H2,1-4H3;4-7,9,19H,8H2,1-3H3/b10-9+;/t16-,26-;13-,22-/m11/s1.
What are the key properties of methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide?
methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide has a molecular weight of 734.77 g/mol, XLogP of 6.28, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hex-2-enoate;(R)-2-methyl-N-[(2S)-1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 158506836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).