3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide

C15H13NO3S — CID 53483945

IUPAC3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide
SMILESCOc1cccc(C#Cc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C15H13NO3S/c1-19-14-6-2-4-12(10-14)8-9-13-5-3-7-15(11-13)20(16,17)18/h2-7,10-11H,1H3,(H2,16,17,18)
InChIKeyXGMHQWMQPHELII-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.74
Rot. Bonds2

About 3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide

3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide (PubChem CID 53483945) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide
PubChem CID53483945
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide
SMILESCOc1cccc(C#Cc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C15H13NO3S/c1-19-14-6-2-4-12(10-14)8-9-13-5-3-7-15(11-13)20(16,17)18/h2-7,10-11H,1H3,(H2,16,17,18)
InChIKeyXGMHQWMQPHELII-UHFFFAOYSA-N
XLogP1.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide?
The IUPAC name of 3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide (CID 53483945) is 3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide?
The canonical SMILES for 3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide is COc1cccc(C#Cc2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide?
The InChIKey is XGMHQWMQPHELII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-19-14-6-2-4-12(10-14)8-9-13-5-3-7-15(11-13)20(16,17)18/h2-7,10-11H,1H3,(H2,16,17,18).
What are the key properties of 3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide?
3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide is sourced from PubChem (CID 53483945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).