(NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide

C17H15F4NOS — CID 134962275

IUPAC(NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1cccc(-c2c(F)c(F)cc(F)c2F)c1
InChIInChI=1S/C17H15F4NOS/c1-17(2,3)24(23)22-9-10-5-4-6-11(7-10)14-15(20)12(18)8-13(19)16(14)21/h4-9H,1-3H3/b22-9+
InChIKeyQUAMARAJJNTXTD-LSFURLLWSA-N
MW357.37 g/mol
LogP4.79
Rot. Bonds3

About (NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide

(NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide (PubChem CID 134962275) has the molecular formula C17H15F4NOS and a molecular weight of 357.37 g/mol. Its IUPAC name is (NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide
PubChem CID134962275
Molecular FormulaC17H15F4NOS
Molecular Weight357.37 g/mol
Exact Mass357.08
IUPAC Name(NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1cccc(-c2c(F)c(F)cc(F)c2F)c1
InChIInChI=1S/C17H15F4NOS/c1-17(2,3)24(23)22-9-10-5-4-6-11(7-10)14-15(20)12(18)8-13(19)16(14)21/h4-9H,1-3H3/b22-9+
InChIKeyQUAMARAJJNTXTD-LSFURLLWSA-N
XLogP4.79
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[N(E),S(S)]-N-phenylmethyleneperfluorobutanesulfinamide
CID 138395047
[N(E),S(S)]-N-(4-methylphenyl)methyleneperfluorobutanesulfinamide
CID 138395048
[N(E),S(S)]-N-(3-Fluorophenyl)methyleneperfluorobutanesulfinamide
CID 138395053
[N(E),S(S)]-N-(2-Fluorophenyl)methyleneperfluorobutanesulfinamide
CID 138395054
(S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide
CID 125477219
(S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
CID 125477285
(S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide
CID 125477428
(S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3-fluorophenyl)methylidene]butane-1-sulfinamide
CID 125477454
(NE)-N-[(4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 17748530
(NE,R)-N-[(2S)-2-(2,3-difluorophenyl)hex-5-enylidene]-2-methylpropane-2-sulfinamide
CID 89158770
(NE)-N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 89500889
(NE,R)-N-[(2,5-difluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 132145752

Frequently Asked Questions

What is the IUPAC name of (NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide?
The IUPAC name of (NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide (CID 134962275) is (NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for (NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide is CC(C)(C)S(=O)/N=C/c1cccc(-c2c(F)c(F)cc(F)c2F)c1.
What is the InChIKey of (NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide?
The InChIKey is QUAMARAJJNTXTD-LSFURLLWSA-N. The full InChI is InChI=1S/C17H15F4NOS/c1-17(2,3)24(23)22-9-10-5-4-6-11(7-10)14-15(20)12(18)8-13(19)16(14)21/h4-9H,1-3H3/b22-9+.
What are the key properties of (NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide?
(NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide has a molecular weight of 357.37 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-2-methyl-N-[[3-(2,3,5,6-tetrafluorophenyl)phenyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 134962275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).