4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide

C27H20FNO3S — CID 155982169

IUPAC4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C#Cc2ccccc2-c2ccccc2O)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H20FNO3S/c1-20-10-14-23(15-11-20)29(33(31,32)24-16-12-22(28)13-17-24)19-18-21-6-2-3-7-25(21)26-8-4-5-9-27(26)30/h2-17,30H,1H3
InChIKeyMXKDEHHXJUDABW-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.71
Rot. Bonds4

About 4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide

4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 155982169) has the molecular formula C27H20FNO3S and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID155982169
Molecular FormulaC27H20FNO3S
Molecular Weight457.53 g/mol
Exact Mass457.11
IUPAC Name4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C#Cc2ccccc2-c2ccccc2O)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H20FNO3S/c1-20-10-14-23(15-11-20)29(33(31,32)24-16-12-22(28)13-17-24)19-18-21-6-2-3-7-25(21)26-8-4-5-9-27(26)30/h2-17,30H,1H3
InChIKeyMXKDEHHXJUDABW-UHFFFAOYSA-N
XLogP5.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide (CID 155982169) is 4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C#Cc2ccccc2-c2ccccc2O)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is MXKDEHHXJUDABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNO3S/c1-20-10-14-23(15-11-20)29(33(31,32)24-16-12-22(28)13-17-24)19-18-21-6-2-3-7-25(21)26-8-4-5-9-27(26)30/h2-17,30H,1H3.
What are the key properties of 4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide?
4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 457.53 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 155982169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).