2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol

C16H13FN2O3S — CID 118339789

IUPAC2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol
SMILESCS(=O)(=O)c1cccc2c(Nc3ccc(O)c(F)c3)ccnc12
InChIInChI=1S/C16H13FN2O3S/c1-23(21,22)15-4-2-3-11-13(7-8-18-16(11)15)19-10-5-6-14(20)12(17)9-10/h2-9,20H,1H3,(H,18,19)
InChIKeyTYFTYWZKFQVAHQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.23
Rot. Bonds3

About 2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol

2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol (PubChem CID 118339789) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol.

Molecular Properties

Compound Name2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol
PubChem CID118339789
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol
SMILESCS(=O)(=O)c1cccc2c(Nc3ccc(O)c(F)c3)ccnc12
InChIInChI=1S/C16H13FN2O3S/c1-23(21,22)15-4-2-3-11-13(7-8-18-16(11)15)19-10-5-6-14(20)12(17)9-10/h2-9,20H,1H3,(H,18,19)
InChIKeyTYFTYWZKFQVAHQ-UHFFFAOYSA-N
XLogP3.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol?
The IUPAC name of 2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol (CID 118339789) is 2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol.
What is the SMILES notation for 2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol?
The canonical SMILES for 2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol is CS(=O)(=O)c1cccc2c(Nc3ccc(O)c(F)c3)ccnc12.
What is the InChIKey of 2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol?
The InChIKey is TYFTYWZKFQVAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-23(21,22)15-4-2-3-11-13(7-8-18-16(11)15)19-10-5-6-14(20)12(17)9-10/h2-9,20H,1H3,(H,18,19).
What are the key properties of 2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol?
2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol has a molecular weight of 332.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(8-methylsulfonylquinolin-4-yl)amino]phenol is sourced from PubChem (CID 118339789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).