(NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide

C19H20F3NOS — CID 88572627

IUPAC(NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide
SMILESC/C(=N\[S@@](=O)C(C)(C)C)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H20F3NOS/c1-13(23-25(24)18(2,3)4)15-6-5-7-16(12-15)14-8-10-17(11-9-14)19(20,21)22/h5-12H,1-4H3/b23-13+/t25-/m0/s1
InChIKeyVWAWZMCCUHHQCO-ITIZVALFSA-N
MW367.44 g/mol
LogP5.64
Rot. Bonds3

About (NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide

(NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide (PubChem CID 88572627) has the molecular formula C19H20F3NOS and a molecular weight of 367.44 g/mol. Its IUPAC name is (NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide
PubChem CID88572627
Molecular FormulaC19H20F3NOS
Molecular Weight367.44 g/mol
Exact Mass367.12
IUPAC Name(NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide
SMILESC/C(=N\[S@@](=O)C(C)(C)C)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H20F3NOS/c1-13(23-25(24)18(2,3)4)15-6-5-7-16(12-15)14-8-10-17(11-9-14)19(20,21)22/h5-12H,1-4H3/b23-13+/t25-/m0/s1
InChIKeyVWAWZMCCUHHQCO-ITIZVALFSA-N
XLogP5.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.44
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(NE,R)-N-[1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 87126802
(NE,R)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 11637674
(NE,R)-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 16083440
(NE,S)-2-methyl-N-(2,2,2-trifluoro-1-phenylethylidene)propane-2-sulfinamide
CID 60150007
(NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide
CID 134962275
(NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide
CID 135077946
(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide
CID 135077950
(NE,R)-N-[1-(4-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 135083708
(NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide
CID 139180627
(NZ,R)-N-(2,2-difluoro-1-naphthalen-2-ylethylidene)-2-methylpropane-2-sulfinamide
CID 139185409
tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium
CID 164668628
tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cyclododecylidene]amino]sulfanium
CID 164668637

Frequently Asked Questions

What is the IUPAC name of (NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide?
The IUPAC name of (NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide (CID 88572627) is (NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide is C/C(=N\[S@@](=O)C(C)(C)C)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide?
The InChIKey is VWAWZMCCUHHQCO-ITIZVALFSA-N. The full InChI is InChI=1S/C19H20F3NOS/c1-13(23-25(24)18(2,3)4)15-6-5-7-16(12-15)14-8-10-17(11-9-14)19(20,21)22/h5-12H,1-4H3/b23-13+/t25-/m0/s1.
What are the key properties of (NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide?
(NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide has a molecular weight of 367.44 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 88572627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).