3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide

C22H19NO2S — CID 175468998

IUPAC3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccccc2)cc1C
InChIInChI=1S/C22H19NO2S/c1-17-12-15-21(16-18(17)2)26(24,25)23-22-11-7-6-10-20(22)14-13-19-8-4-3-5-9-19/h3-12,15-16,23H,1-2H3
InChIKeyAHWHDKHPBIFXGY-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.50
Rot. Bonds3

About 3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide

3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide (PubChem CID 175468998) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
PubChem CID175468998
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccccc2)cc1C
InChIInChI=1S/C22H19NO2S/c1-17-12-15-21(16-18(17)2)26(24,25)23-22-11-7-6-10-20(22)14-13-19-8-4-3-5-9-19/h3-12,15-16,23H,1-2H3
InChIKeyAHWHDKHPBIFXGY-UHFFFAOYSA-N
XLogP4.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.50
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-fluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 17377370
N-[2-(chloromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 65030743
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
N-(2-hydroxy-3-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 79602574
4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide
CID 175843270
4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150025753
3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
CID 60603862
3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide
CID 8823884
4-cyano-3-methyl-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 106831770
N-(5-chloro-2-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 2697102
4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 106831745
N-(5-bromo-2-cyanophenyl)-3,4-dimethylbenzenesulfonamide
CID 104878072

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide (CID 175468998) is 3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccccc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide?
The InChIKey is AHWHDKHPBIFXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-17-12-15-21(16-18(17)2)26(24,25)23-22-11-7-6-10-20(22)14-13-19-8-4-3-5-9-19/h3-12,15-16,23H,1-2H3.
What are the key properties of 3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide?
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide has a molecular weight of 361.47 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 175468998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).