4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide

C15H13NO3S — CID 53483944

IUPAC4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide
SMILESCOc1cccc(C#Cc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C15H13NO3S/c1-19-14-4-2-3-13(11-14)6-5-12-7-9-15(10-8-12)20(16,17)18/h2-4,7-11H,1H3,(H2,16,17,18)
InChIKeyZNPGUOAVCPGMFY-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.74
Rot. Bonds2

About 4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide

4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide (PubChem CID 53483944) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide
PubChem CID53483944
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide
SMILESCOc1cccc(C#Cc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C15H13NO3S/c1-19-14-4-2-3-13(11-14)6-5-12-7-9-15(10-8-12)20(16,17)18/h2-4,7-11H,1H3,(H2,16,17,18)
InChIKeyZNPGUOAVCPGMFY-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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Related Compounds

4-(Benzyloxy)benzene-1-sulfonamide
CID 19374444
4-[6-[4-Methoxyphenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 10784411
4-[2-(3-Fluoro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10269175
4-[(4-Methoxyphenyl)tellanylmethyl]benzenesulfonamide
CID 155523492
4-[(1E,4E)-5-(2,5-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]benzenesulfonamide
CID 155567282
4-(2-(4-Methoxyphenyl)cyclopent-1-enyl)benzenesulfonamide
CID 10592466
1-[(4-Methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene
CID 11958102
4-[2-(3-Methoxy-phenyl)-vinyl]-benzenesulfonamide
CID 5472641
4-(2-Phenylethoxy)benzenesulfonamide
CID 43342475
3-[2-(3-Methoxyphenyl)ethynyl]benzenesulfonamide
CID 53483945
4-[2-(3-Hydroxyphenyl)ethynyl]benzenesulfonamide
CID 56670316
4-(3-Phenylprop-2-ynoxy)benzenesulfonamide
CID 118729474

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide?
The IUPAC name of 4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide (CID 53483944) is 4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide is COc1cccc(C#Cc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide?
The InChIKey is ZNPGUOAVCPGMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-19-14-4-2-3-13(11-14)6-5-12-7-9-15(10-8-12)20(16,17)18/h2-4,7-11H,1H3,(H2,16,17,18).
What are the key properties of 4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide?
4-[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 4-[2-(3-methoxyphenyl)ethynyl]benzenesulfonamide is sourced from PubChem (CID 53483944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).