(NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide

C9H8F3NO2S — CID 10610739

IUPAC(NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide
SMILESCc1ccc(/C=N/S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S/c1-7-2-4-8(5-3-7)6-13-16(14,15)9(10,11)12/h2-6H,1H3/b13-6+
InChIKeyAHCAYOQZHPAUPE-AWNIVKPZSA-N
MW251.23 g/mol
LogP2.26
Rot. Bonds2

About (NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide

(NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide (PubChem CID 10610739) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is (NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide.

Molecular Properties

Compound Name(NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide
PubChem CID10610739
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name(NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide
SMILESCc1ccc(/C=N/S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S/c1-7-2-4-8(5-3-7)6-13-16(14,15)9(10,11)12/h2-6H,1H3/b13-6+
InChIKeyAHCAYOQZHPAUPE-AWNIVKPZSA-N
XLogP2.26
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-N-(4-trifluoromethyl-benzylidene)-benzenesulfonamide
CID 9581575
[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
CID 5395688
CID 5395688
(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
Dimethyl-[methylselanyl(phenyl)methylidene]azanium;trifluoromethanesulfonate
CID 176426508
(NE,R)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 11208178

Frequently Asked Questions

What is the IUPAC name of (NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide?
The IUPAC name of (NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide (CID 10610739) is (NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide.
What is the SMILES notation for (NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide?
The canonical SMILES for (NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide is Cc1ccc(/C=N/S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide?
The InChIKey is AHCAYOQZHPAUPE-AWNIVKPZSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-7-2-4-8(5-3-7)6-13-16(14,15)9(10,11)12/h2-6H,1H3/b13-6+.
What are the key properties of (NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide?
(NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide has a molecular weight of 251.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-1,1,1-trifluoro-N-[(4-methylphenyl)methylidene]methanesulfonamide is sourced from PubChem (CID 10610739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).