1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene

C22H18F6N2O2S — CID 58298590

IUPAC1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene
SMILESN[C@@H](c1ccccc1)[C@@H](NS(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C22H18F6N2O2S/c23-21(24,25)16-11-17(22(26,27)28)13-18(12-16)32-33(31)30-20(15-9-5-2-6-10-15)19(29)14-7-3-1-4-8-14/h1-13,19-20,30H,29H2/t19-,20-,33?/m0/s1
InChIKeyLEZBTMUZUVFZGU-XBLDXSSASA-N
MW488.45 g/mol
LogP5.71
Rot. Bonds7

About 1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene

1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene (PubChem CID 58298590) has the molecular formula C22H18F6N2O2S and a molecular weight of 488.45 g/mol. Its IUPAC name is 1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene
PubChem CID58298590
Molecular FormulaC22H18F6N2O2S
Molecular Weight488.45 g/mol
Exact Mass488.10
IUPAC Name1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene
SMILESN[C@@H](c1ccccc1)[C@@H](NS(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C22H18F6N2O2S/c23-21(24,25)16-11-17(22(26,27)28)13-18(12-16)32-33(31)30-20(15-9-5-2-6-10-15)19(29)14-7-3-1-4-8-14/h1-13,19-20,30H,29H2/t19-,20-,33?/m0/s1
InChIKeyLEZBTMUZUVFZGU-XBLDXSSASA-N
XLogP5.71
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene (CID 58298590) is 1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene is N[C@@H](c1ccccc1)[C@@H](NS(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene?
The InChIKey is LEZBTMUZUVFZGU-XBLDXSSASA-N. The full InChI is InChI=1S/C22H18F6N2O2S/c23-21(24,25)16-11-17(22(26,27)28)13-18(12-16)32-33(31)30-20(15-9-5-2-6-10-15)19(29)14-7-3-1-4-8-14/h1-13,19-20,30H,29H2/t19-,20-,33?/m0/s1.
What are the key properties of 1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene?
1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene has a molecular weight of 488.45 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-amino-1,2-diphenylethyl]sulfinamoyloxy-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 58298590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).