4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

C21H14F2N2O3S — CID 18292955

IUPAC4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C21H14F2N2O3S/c22-21(23)29(27,28)19-11-8-16(9-12-19)20(26)25-18-6-3-4-15(14-18)7-10-17-5-1-2-13-24-17/h1-6,8-9,11-14,21H,(H,25,26)
InChIKeyGPTBIRVIYANXDL-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.73
Rot. Bonds4

About 4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (PubChem CID 18292955) has the molecular formula C21H14F2N2O3S and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
PubChem CID18292955
Molecular FormulaC21H14F2N2O3S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C21H14F2N2O3S/c22-21(23)29(27,28)19-11-8-16(9-12-19)20(26)25-18-6-3-4-15(14-18)7-10-17-5-1-2-13-24-17/h1-6,8-9,11-14,21H,(H,25,26)
InChIKeyGPTBIRVIYANXDL-UHFFFAOYSA-N
XLogP3.73
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55718669
methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
CID 168957709
4-(difluoromethylsulfonyl)-N-(3-hydroxyphenyl)benzamide
CID 78829368
3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 46554106
3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404296
4-(5,5-difluoro-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 168957732
4-(5-hydroxy-2-oxopiperidin-1-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 168957716
N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
CID 168817074
3-[[4-(difluoromethylsulfonyl)benzoyl]amino]-N-ethylbenzamide
CID 8782088
2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404262
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
CID 55941801

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (CID 18292955) is 4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The InChIKey is GPTBIRVIYANXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O3S/c22-21(23)29(27,28)19-11-8-16(9-12-19)20(26)25-18-6-3-4-15(14-18)7-10-17-5-1-2-13-24-17/h1-6,8-9,11-14,21H,(H,25,26).
What are the key properties of 4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide has a molecular weight of 412.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is sourced from PubChem (CID 18292955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).