4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide

C20H16N2O2S — CID 11290994

IUPAC4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#Cc2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C20H16N2O2S/c1-17-10-12-20(13-11-17)25(23,24)22(19-8-3-2-4-9-19)16-14-18-7-5-6-15-21-18/h2-13,15H,1H3
InChIKeyAJQAWWVAVCKUQT-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.59
Rot. Bonds3

About 4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide

4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide (PubChem CID 11290994) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide
PubChem CID11290994
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#Cc2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C20H16N2O2S/c1-17-10-12-20(13-11-17)25(23,24)22(19-8-3-2-4-9-19)16-14-18-7-5-6-15-21-18/h2-13,15H,1H3
InChIKeyAJQAWWVAVCKUQT-UHFFFAOYSA-N
XLogP3.59
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide
CID 46867633
N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide
CID 102125614
N-fluoro-4-methyl-N-phenylbenzenesulfonamide
CID 146522187
4-methyl-N-oxido-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide
CID 88740013
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-(chloromethyl)-4-methyl-N-phenylbenzenesulfonamide
CID 69007007
4-methyl-N-prop-1-ynyl-N-(2-prop-1-ynylphenyl)benzenesulfonamide
CID 50936629
N-cyano-N-phenylbenzenesulfonamide
CID 21323003
4-methylbenzenesulfonic acid;2-pyridin-2-ylpyridine
CID 118437639
N-(4-cyanophenyl)-4-methyl-N-phenylbenzenesulfonamide
CID 22292988
N-methyl-N-(4-methylphenyl)pyridine-2-sulfonamide
CID 71774254
4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide
CID 155982133

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide (CID 11290994) is 4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#Cc2ccccn2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide?
The InChIKey is AJQAWWVAVCKUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-17-10-12-20(13-11-17)25(23,24)22(19-8-3-2-4-9-19)16-14-18-7-5-6-15-21-18/h2-13,15H,1H3.
What are the key properties of 4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide?
4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide has a molecular weight of 348.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide is sourced from PubChem (CID 11290994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).