4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide

C26H20N2O2S — CID 144614843

IUPAC4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccncc1)c1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C26H20N2O2S/c29-31(30,28-20-23-16-18-27-19-17-23)26-14-10-22(11-15-26)7-6-21-8-12-25(13-9-21)24-4-2-1-3-5-24/h1-5,8-19,28H,20H2
InChIKeyCIANCMRFDSNGSJ-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.63
Rot. Bonds5

About 4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide

4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 144614843) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
PubChem CID144614843
Molecular FormulaC26H20N2O2S
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC Name4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccncc1)c1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C26H20N2O2S/c29-31(30,28-20-23-16-18-27-19-17-23)26-14-10-22(11-15-26)7-6-21-8-12-25(13-9-21)24-4-2-1-3-5-24/h1-5,8-19,28H,20H2
InChIKeyCIANCMRFDSNGSJ-UHFFFAOYSA-N
XLogP4.63
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.63
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

4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide
CID 90137222
4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
CID 60845155
4-(3-methyl-4-pyridinyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 165409513
1-phenyl-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 669282
4-(1H-indazol-5-yl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 170691619
4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 60846057
4-(4-methylphenyl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 121165638
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 55905053
2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 103962241
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
2-[(4-pyridin-4-ylphenyl)sulfonylamino]acetic acid
CID 110454054
2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588445

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide (CID 144614843) is 4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1ccncc1)c1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is CIANCMRFDSNGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S/c29-31(30,28-20-23-16-18-27-19-17-23)26-14-10-22(11-15-26)7-6-21-8-12-25(13-9-21)24-4-2-1-3-5-24/h1-5,8-19,28H,20H2.
What are the key properties of 4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 424.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 144614843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).