N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide

C11H10F3NO2S — CID 156781338

IUPACN-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCS(=O)(=O)N(C#Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C11H10F3NO2S/c1-18(16,17)15(9-11(12,13)14)8-7-10-5-3-2-4-6-10/h2-6H,9H2,1H3
InChIKeyVGQSQIPLHPTWEO-UHFFFAOYSA-N
MW277.27 g/mol
LogP1.82
Rot. Bonds2

About N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide

N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 156781338) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID156781338
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC NameN-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCS(=O)(=O)N(C#Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C11H10F3NO2S/c1-18(16,17)15(9-11(12,13)14)8-7-10-5-3-2-4-6-10/h2-6H,9H2,1H3
InChIKeyVGQSQIPLHPTWEO-UHFFFAOYSA-N
XLogP1.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60762861
5,5,5-trifluoro-1-phenylpent-1-yn-3-one
CID 130137128
N-[(2-ethenylphenyl)methyl]-4-methyl-N-(2-phenylethynyl)benzenesulfonamide
CID 138981143
N-[2-(4-tert-butylphenyl)ethynyl]-N-[2-(3,5-dimethyl-1H-pyrrol-2-yl)ethyl]methanesulfonamide
CID 155982167
2-hydrazinyl-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60890269
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891603
5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 54907426
N-tert-butyl-N-phenylmethanesulfonamide
CID 20626546
N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline
CID 102494666
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 156781338) is N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide is CS(=O)(=O)N(C#Cc1ccccc1)CC(F)(F)F.
What is the InChIKey of N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is VGQSQIPLHPTWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c1-18(16,17)15(9-11(12,13)14)8-7-10-5-3-2-4-6-10/h2-6H,9H2,1H3.
What are the key properties of N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide?
N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 277.27 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethynyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 156781338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).