N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide

C21H16N4O2S — CID 132505957

IUPACN-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccccc2N=[N+]=[N-])cc1
InChIInChI=1S/C21H16N4O2S/c1-16-10-14-19(15-11-16)28(26,27)24-21-9-5-3-7-18(21)13-12-17-6-2-4-8-20(17)23-25-22/h2-11,14-15,24H,1H3
InChIKeyUXTSDIYGCDLTMZ-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.14
Rot. Bonds4

About N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide

N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 132505957) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID132505957
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC NameN-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccccc2N=[N+]=[N-])cc1
InChIInChI=1S/C21H16N4O2S/c1-16-10-14-19(15-11-16)28(26,27)24-21-9-5-3-7-18(21)13-12-17-6-2-4-8-20(17)23-25-22/h2-11,14-15,24H,1H3
InChIKeyUXTSDIYGCDLTMZ-UHFFFAOYSA-N
XLogP5.14
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]phenyl]benzenesulfonamide
CID 102274853
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate
CID 11352175
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-azido-N-(4-methylphenyl)benzenesulfonamide
CID 150364782
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-4-methylbenzenesulfonamide
CID 2748883
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998
N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide
CID 169225924
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
N-(2-cyanophenyl)benzenesulfonamide
CID 736007
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide (CID 132505957) is N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccccc2N=[N+]=[N-])cc1.
What is the InChIKey of N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is UXTSDIYGCDLTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-16-10-14-19(15-11-16)28(26,27)24-21-9-5-3-7-18(21)13-12-17-6-2-4-8-20(17)23-25-22/h2-11,14-15,24H,1H3.
What are the key properties of N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide?
N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 388.45 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 132505957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).