4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide

C29H25NO2S — CID 162416222

IUPAC4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(C#Cc2ccccc2-c2ccccc2CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H25NO2S/c1-22-11-15-24(16-12-22)17-18-25-7-3-5-9-28(25)29-10-6-4-8-26(29)21-30-33(31,32)27-19-13-23(2)14-20-27/h3-16,19-20,30H,21H2,1-2H3
InChIKeyWLKYIDKTPUNYKU-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.85
Rot. Bonds5

About 4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide

4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 162416222) has the molecular formula C29H25NO2S and a molecular weight of 451.59 g/mol. Its IUPAC name is 4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide
PubChem CID162416222
Molecular FormulaC29H25NO2S
Molecular Weight451.59 g/mol
Exact Mass451.16
IUPAC Name4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(C#Cc2ccccc2-c2ccccc2CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H25NO2S/c1-22-11-15-24(16-12-22)17-18-25-7-3-5-9-28(25)29-10-6-4-8-26(29)21-30-33(31,32)27-19-13-23(2)14-20-27/h3-16,19-20,30H,21H2,1-2H3
InChIKeyWLKYIDKTPUNYKU-UHFFFAOYSA-N
XLogP5.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-methoxyphenyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 129241457
N-[(3-chloro-2-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 58009712
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 144614843
4-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzenesulfonamide
CID 17416351
N-[(2,5-dimethylphenyl)methyl]benzenesulfonamide;hydrochloride
CID 142645086
N-[[2-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 110444632
2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588445
N-[(4-methylphenyl)sulfonylmethyl]benzenesulfonamide
CID 23452751
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
4-methyl-N-[(2-morpholin-4-ylphenyl)methyl]benzenesulfonamide
CID 47075386
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide (CID 162416222) is 4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide is Cc1ccc(C#Cc2ccccc2-c2ccccc2CNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is WLKYIDKTPUNYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2S/c1-22-11-15-24(16-12-22)17-18-25-7-3-5-9-28(25)29-10-6-4-8-26(29)21-30-33(31,32)27-19-13-23(2)14-20-27/h3-16,19-20,30H,21H2,1-2H3.
What are the key properties of 4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide?
4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 451.59 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 162416222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).