4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide

C26H20N2O2S — CID 90137222

IUPAC4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc(-c2ccccc2)c1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C26H20N2O2S/c29-31(30,25-15-13-22(14-16-25)12-11-21-7-3-1-4-8-21)28-20-23-17-18-27-26(19-23)24-9-5-2-6-10-24/h1-10,13-19,28H,20H2
InChIKeyBQGVYOLSSFISPI-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.63
Rot. Bonds5

About 4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide

4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide (PubChem CID 90137222) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide
PubChem CID90137222
Molecular FormulaC26H20N2O2S
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC Name4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccnc(-c2ccccc2)c1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C26H20N2O2S/c29-31(30,25-15-13-22(14-16-25)12-11-21-7-3-1-4-8-21)28-20-23-17-18-27-26(19-23)24-9-5-2-6-10-24/h1-10,13-19,28H,20H2
InChIKeyBQGVYOLSSFISPI-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-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 144614843
N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 121165981
4-bromo-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 121165646
4-(4-methylphenyl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 121165638
N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyridine-3-sulfonamide
CID 121018139
4-bromo-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 121166054
4-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzene-1,4-disulfonamide
CID 121166056
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbenzenesulfonamide
CID 55873999
4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
CID 60845155
4-(2-chlorophenoxy)-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 121166043
2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588445
2,4,6-trimethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 121165596

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide?
The IUPAC name of 4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide (CID 90137222) is 4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide is O=S(=O)(NCc1ccnc(-c2ccccc2)c1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide?
The InChIKey is BQGVYOLSSFISPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S/c29-31(30,25-15-13-22(14-16-25)12-11-21-7-3-1-4-8-21)28-20-23-17-18-27-26(19-23)24-9-5-2-6-10-24/h1-10,13-19,28H,20H2.
What are the key properties of 4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide?
4-(2-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]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-phenylethynyl)-N-[(2-phenyl-4-pyridinyl)methyl]benzenesulfonamide is sourced from PubChem (CID 90137222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).