(NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide

C14H18F3NO3S2 — CID 171586356

IUPAC(NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/[S@@](=O)C(C)(C)C)c1cccc(S(=O)(=O)C(C)(F)F)c1F
InChIInChI=1S/C14H18F3NO3S2/c1-9(18-22(19)13(2,3)4)10-7-6-8-11(12(10)15)23(20,21)14(5,16)17/h6-8H,1-5H3/b18-9-/t22-/m0/s1
InChIKeyJQOGZUQVPZCHLC-KRJVNCKSSA-N
MW369.43 g/mol
LogP3.48
Rot. Bonds4

About (NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide

(NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 171586356) has the molecular formula C14H18F3NO3S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is (NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID171586356
Molecular FormulaC14H18F3NO3S2
Molecular Weight369.43 g/mol
Exact Mass369.07
IUPAC Name(NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/[S@@](=O)C(C)(C)C)c1cccc(S(=O)(=O)C(C)(F)F)c1F
InChIInChI=1S/C14H18F3NO3S2/c1-9(18-22(19)13(2,3)4)10-7-6-8-11(12(10)15)23(20,21)14(5,16)17/h6-8H,1-5H3/b18-9-/t22-/m0/s1
InChIKeyJQOGZUQVPZCHLC-KRJVNCKSSA-N
XLogP3.48
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303
(R)-N-[1-(3-amino-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 152664377
(NZ,R)-N-[1-(2-fluoro-3-isocyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 172536203
(NZ)-N-[1-[3-(1,1-difluoro-2-hydroxypropyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 167376084
(R)-N-[1-(2-chloro-3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 86732268
(R)-N-[1-(3-bromo-2-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123770809
(R)-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 161099398
(S)-N-[1-(3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 131748352
(NE,S)-N-[1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 155265401
(NE,R)-N-[1-(4-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 153436878
(NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 138750553
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289

Frequently Asked Questions

What is the IUPAC name of (NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide (CID 171586356) is (NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N/[S@@](=O)C(C)(C)C)c1cccc(S(=O)(=O)C(C)(F)F)c1F.
What is the InChIKey of (NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is JQOGZUQVPZCHLC-KRJVNCKSSA-N. The full InChI is InChI=1S/C14H18F3NO3S2/c1-9(18-22(19)13(2,3)4)10-7-6-8-11(12(10)15)23(20,21)14(5,16)17/h6-8H,1-5H3/b18-9-/t22-/m0/s1.
What are the key properties of (NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide?
(NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 369.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,S)-N-[1-[3-(1,1-difluoroethylsulfonyl)-2-fluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171586356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).