N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide

C19H12F3NO2S2 — CID 24650347

IUPACN-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C#Cc2cccs2)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H12F3NO2S2/c20-19(21,22)17-8-1-2-9-18(17)27(24,25)23-15-6-3-5-14(13-15)10-11-16-7-4-12-26-16/h1-9,12-13,23H
InChIKeyQGDSJXYYPCJGNG-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.97
Rot. Bonds3

About N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24650347) has the molecular formula C19H12F3NO2S2 and a molecular weight of 407.44 g/mol. Its IUPAC name is N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24650347
Molecular FormulaC19H12F3NO2S2
Molecular Weight407.44 g/mol
Exact Mass407.03
IUPAC NameN-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C#Cc2cccs2)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H12F3NO2S2/c20-19(21,22)17-8-1-2-9-18(17)27(24,25)23-15-6-3-5-14(13-15)10-11-16-7-4-12-26-16/h1-9,12-13,23H
InChIKeyQGDSJXYYPCJGNG-UHFFFAOYSA-N
XLogP4.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-(2-thiophen-2-ylethynyl)phenyl]pyridine-3-sulfonamide
CID 24662940
4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid
CID 24662927
4-methoxy-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide
CID 24650343
3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 5088843
2-methoxy-5-nitro-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide
CID 24650358
4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
CID 35230362
ethyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 5088845
(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 33025180
2-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]sulfamoyl]benzoic acid
CID 58874718
4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594161
N-[3-(3-aminoprop-1-ynyl)phenyl]thiophene-2-sulfonamide
CID 60813110
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 121031214

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide (CID 24650347) is N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cccc(C#Cc2cccs2)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QGDSJXYYPCJGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO2S2/c20-19(21,22)17-8-1-2-9-18(17)27(24,25)23-15-6-3-5-14(13-15)10-11-16-7-4-12-26-16/h1-9,12-13,23H.
What are the key properties of N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 407.44 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24650347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).