tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane

C37H52Cl4F6N4O5S2 — CID 159845853

IUPACtert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane
SMILESC=CC[C@@](CN(C)C(=O)C(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CC[C@](CN(C)C(=O)C(F)(F)F)(NC)c1ccc(Cl)c(Cl)c1.CCO.S.S
InChIInChI=1S/C20H25Cl2F3N2O3.C15H17Cl2F3N2O.C2H6O.2H2S/c1-7-10-19(12-26(5)16(28)20(23,24)25,13-8-9-14(21)15(22)11-13)27(6)17(29)30-18(2,3)4;1-4-7-14(21-2,9-22(3)13(23)15(18,19)20)10-5-6-11(16)12(17)8-10;1-2-3;;/h7-9,11H,1,10,12H2,2-6H3;4-6,8,21H,1,7,9H2,2-3H3;3H,2H2,1H3;2*1H2/t19-;14-;;;/m11.../s1
InChIKeyNPHFDAKOMAJLFB-XKSMCDGQSA-N
MW952.78 g/mol
LogP9.88
Rot. Bonds12

About tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane (PubChem CID 159845853) has the molecular formula C37H52Cl4F6N4O5S2 and a molecular weight of 952.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane
PubChem CID159845853
Molecular FormulaC37H52Cl4F6N4O5S2
Molecular Weight952.78 g/mol
Exact Mass950.20
IUPAC Nametert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane
SMILESC=CC[C@@](CN(C)C(=O)C(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CC[C@](CN(C)C(=O)C(F)(F)F)(NC)c1ccc(Cl)c(Cl)c1.CCO.S.S
InChIInChI=1S/C20H25Cl2F3N2O3.C15H17Cl2F3N2O.C2H6O.2H2S/c1-7-10-19(12-26(5)16(28)20(23,24)25,13-8-9-14(21)15(22)11-13)27(6)17(29)30-18(2,3)4;1-4-7-14(21-2,9-22(3)13(23)15(18,19)20)10-5-6-11(16)12(17)8-10;1-2-3;;/h7-9,11H,1,10,12H2,2-6H3;4-6,8,21H,1,7,9H2,2-3H3;3H,2H2,1H3;2*1H2/t19-;14-;;;/m11.../s1
InChIKeyNPHFDAKOMAJLFB-XKSMCDGQSA-N
XLogP9.88
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.78
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane?
The IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane (CID 159845853) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane.
What is the SMILES notation for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane?
The canonical SMILES for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane is C=CC[C@@](CN(C)C(=O)C(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CC[C@](CN(C)C(=O)C(F)(F)F)(NC)c1ccc(Cl)c(Cl)c1.CCO.S.S.
What is the InChIKey of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane?
The InChIKey is NPHFDAKOMAJLFB-XKSMCDGQSA-N. The full InChI is InChI=1S/C20H25Cl2F3N2O3.C15H17Cl2F3N2O.C2H6O.2H2S/c1-7-10-19(12-26(5)16(28)20(23,24)25,13-8-9-14(21)15(22)11-13)27(6)17(29)30-18(2,3)4;1-4-7-14(21-2,9-22(3)13(23)15(18,19)20)10-5-6-11(16)12(17)8-10;1-2-3;;/h7-9,11H,1,10,12H2,2-6H3;4-6,8,21H,1,7,9H2,2-3H3;3H,2H2,1H3;2*1H2/t19-;14-;;;/m11.../s1.
What are the key properties of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane?
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane has a molecular weight of 952.78 g/mol, XLogP of 9.88, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-2,2,2-trifluoro-N-methylacetamide;ethanol;sulfane is sourced from PubChem (CID 159845853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).