4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide

C21H17NO2S — CID 169102927

IUPAC4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2)c(C#Cc2ccccc2)c1
InChIInChI=1S/C21H17NO2S/c1-17-12-15-21(25(23,24)22-20-10-6-3-7-11-20)19(16-17)14-13-18-8-4-2-5-9-18/h2-12,15-16,22H,1H3
InChIKeyXYROQYSHXKEJJA-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.20
Rot. Bonds3

About 4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide

4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide (PubChem CID 169102927) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide
PubChem CID169102927
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2)c(C#Cc2ccccc2)c1
InChIInChI=1S/C21H17NO2S/c1-17-12-15-21(25(23,24)22-20-10-6-3-7-11-20)19(16-17)14-13-18-8-4-2-5-9-18/h2-12,15-16,22H,1H3
InChIKeyXYROQYSHXKEJJA-UHFFFAOYSA-N
XLogP4.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.20
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

2-hydroxy-4-methyl-N-phenylbenzenesulfonamide
CID 173356701
1-N,2-N-bis(4-methylphenyl)benzene-1,2-disulfonamide
CID 23387080
2,4,5-trimethyl-N-phenylbenzenesulfonamide
CID 35725783
2,5-dimethyl-N-(4-phenylphenyl)benzenesulfonamide
CID 925055
1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 39829886
2-methyl-N-phenylbenzenesulfonamide
CID 3017048
N-(3-cyanophenyl)-2,5-dimethylbenzenesulfonamide
CID 2098329
2,4-dimethyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 2089878
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998
2,4-dimethyl-N-(2-phenylpyrimidin-5-yl)benzenesulfonamide
CID 166435638
2-chloro-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 32672944
6-methyl-1,3-bis(2-phenylethynyl)naphthalene
CID 59335506

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide (CID 169102927) is 4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2)c(C#Cc2ccccc2)c1.
What is the InChIKey of 4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide?
The InChIKey is XYROQYSHXKEJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-17-12-15-21(25(23,24)22-20-10-6-3-7-11-20)19(16-17)14-13-18-8-4-2-5-9-18/h2-12,15-16,22H,1H3.
What are the key properties of 4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide?
4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide is sourced from PubChem (CID 169102927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).