N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide

C21H17NO2S — CID 169225924

IUPACN-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide
SMILESC#Cc1cc(-c2ccccc2)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H17NO2S/c1-3-17-15-19(18-7-5-4-6-8-18)11-14-21(17)22-25(23,24)20-12-9-16(2)10-13-20/h1,4-15,22H,2H3
InChIKeyATXCZQWNVLYEIG-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.44
Rot. Bonds4

About N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide

N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide (PubChem CID 169225924) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide
PubChem CID169225924
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC NameN-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide
SMILESC#Cc1cc(-c2ccccc2)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H17NO2S/c1-3-17-15-19(18-7-5-4-6-8-18)11-14-21(17)22-25(23,24)20-12-9-16(2)10-13-20/h1,4-15,22H,2H3
InChIKeyATXCZQWNVLYEIG-UHFFFAOYSA-N
XLogP4.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.44
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-[4-(4-chlorophenyl)-2-cyanophenyl]-4-methylbenzenesulfonamide
CID 169373249
N-(2-ethynyl-5-fluorophenyl)-4-methylbenzenesulfonamide
CID 169225905
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
N-(5-bromo-2-methylphenyl)-4-phenylbenzenesulfonamide
CID 4677884
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide
CID 134866072
4-methyl-N-(3-pyridin-4-ylphenyl)benzenesulfonamide
CID 169371905
N-(5-methoxy-2-phenylphenyl)-4-methylbenzenesulfonamide
CID 169370137
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204

Frequently Asked Questions

What is the IUPAC name of N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide (CID 169225924) is N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide is C#Cc1cc(-c2ccccc2)ccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide?
The InChIKey is ATXCZQWNVLYEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-3-17-15-19(18-7-5-4-6-8-18)11-14-21(17)22-25(23,24)20-12-9-16(2)10-13-20/h1,4-15,22H,2H3.
What are the key properties of N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide?
N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169225924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).