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

C39H56Cl4F6N4O5S2 — CID 159030261

IUPACtert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane
SMILESC=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CC[C@](CN(C)C(=O)CC(F)(F)F)(NC)c1ccc(Cl)c(Cl)c1.CCO.S.S
InChIInChI=1S/C21H27Cl2F3N2O3.C16H19Cl2F3N2O.C2H6O.2H2S/c1-7-10-20(14-8-9-15(22)16(23)11-14,28(6)18(30)31-19(2,3)4)13-27(5)17(29)12-21(24,25)26;1-4-7-15(22-2,11-5-6-12(17)13(18)8-11)10-23(3)14(24)9-16(19,20)21;1-2-3;;/h7-9,11H,1,10,12-13H2,2-6H3;4-6,8,22H,1,7,9-10H2,2-3H3;3H,2H2,1H3;2*1H2/t20-;15-;;;/m11.../s1
InChIKeyJUUJMIGCRXNCBG-CVGRXLDVSA-N
MW980.83 g/mol
LogP10.66
Rot. Bonds14

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

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane (PubChem CID 159030261) has the molecular formula C39H56Cl4F6N4O5S2 and a molecular weight of 980.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane
PubChem CID159030261
Molecular FormulaC39H56Cl4F6N4O5S2
Molecular Weight980.83 g/mol
Exact Mass978.24
IUPAC Nametert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane
SMILESC=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CC[C@](CN(C)C(=O)CC(F)(F)F)(NC)c1ccc(Cl)c(Cl)c1.CCO.S.S
InChIInChI=1S/C21H27Cl2F3N2O3.C16H19Cl2F3N2O.C2H6O.2H2S/c1-7-10-20(14-8-9-15(22)16(23)11-14,28(6)18(30)31-19(2,3)4)13-27(5)17(29)12-21(24,25)26;1-4-7-15(22-2,11-5-6-12(17)13(18)8-11)10-23(3)14(24)9-16(19,20)21;1-2-3;;/h7-9,11H,1,10,12-13H2,2-6H3;4-6,8,22H,1,7,9-10H2,2-3H3;3H,2H2,1H3;2*1H2/t20-;15-;;;/m11.../s1
InChIKeyJUUJMIGCRXNCBG-CVGRXLDVSA-N
XLogP10.66
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.83
LogP ≤ 510.66
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(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;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(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane?
The IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane (CID 159030261) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane.
What is the SMILES notation for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane?
The canonical SMILES for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane is C=CC[C@@](CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CC[C@](CN(C)C(=O)CC(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(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane?
The InChIKey is JUUJMIGCRXNCBG-CVGRXLDVSA-N. The full InChI is InChI=1S/C21H27Cl2F3N2O3.C16H19Cl2F3N2O.C2H6O.2H2S/c1-7-10-20(14-8-9-15(22)16(23)11-14,28(6)18(30)31-19(2,3)4)13-27(5)17(29)12-21(24,25)26;1-4-7-15(22-2,11-5-6-12(17)13(18)8-11)10-23(3)14(24)9-16(19,20)21;1-2-3;;/h7-9,11H,1,10,12-13H2,2-6H3;4-6,8,22H,1,7,9-10H2,2-3H3;3H,2H2,1H3;2*1H2/t20-;15-;;;/m11.../s1.
What are the key properties of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane?
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane has a molecular weight of 980.83 g/mol, XLogP of 10.66, 14 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(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide;ethanol;sulfane is sourced from PubChem (CID 159030261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).