4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide

C26H20N2O2S — CID 175843270

IUPAC4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide
SMILESCc1ccccc1-c1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cccnc2)cc1
InChIInChI=1S/C26H20N2O2S/c1-20-7-2-4-10-25(20)22-14-16-24(17-15-22)31(29,30)28-26-11-5-3-9-23(26)13-12-21-8-6-18-27-19-21/h2-11,14-19,28H,1H3
InChIKeyYEJXWNPDVDWIGM-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.26
Rot. Bonds4

About 4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide

4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide (PubChem CID 175843270) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide
PubChem CID175843270
Molecular FormulaC26H20N2O2S
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC Name4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide
SMILESCc1ccccc1-c1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cccnc2)cc1
InChIInChI=1S/C26H20N2O2S/c1-20-7-2-4-10-25(20)22-14-16-24(17-15-22)31(29,30)28-26-11-5-3-9-23(26)13-12-21-8-6-18-27-19-21/h2-11,14-19,28H,1H3
InChIKeyYEJXWNPDVDWIGM-UHFFFAOYSA-N
XLogP5.26
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.26
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

3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998
N-[2-(3-hydroxyprop-1-ynyl)phenyl]pyridine-3-sulfonamide
CID 60814918
N-[2-(2-pyridin-3-ylethynyl)phenyl]dibenzofuran-4-sulfonamide
CID 175843147
4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
CID 175843288
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
CID 175843077
N-[3-bromo-6-(2-methylphenyl)imidazo[1,2-a]pyridin-8-yl]pyridine-3-sulfonamide
CID 142877186
4-amino-N-[2-methyl-5-(2-methylphenyl)phenyl]benzenesulfonamide
CID 46831774
N-[4-(4-methyl-3-pyridinyl)phenyl]pyridine-3-sulfonamide
CID 56652325
N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide
CID 132505957

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide (CID 175843270) is 4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide is Cc1ccccc1-c1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cccnc2)cc1.
What is the InChIKey of 4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide?
The InChIKey is YEJXWNPDVDWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S/c1-20-7-2-4-10-25(20)22-14-16-24(17-15-22)31(29,30)28-26-11-5-3-9-23(26)13-12-21-8-6-18-27-19-21/h2-11,14-19,28H,1H3.
What are the key properties of 4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide?
4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide has a molecular weight of 424.53 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 175843270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).