6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one

C17H16FNO3S — CID 110635148

IUPAC6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one
SMILESCc1ccccc1CS(=O)(=O)N1CCC(=O)c2cc(F)ccc21
InChIInChI=1S/C17H16FNO3S/c1-12-4-2-3-5-13(12)11-23(21,22)19-9-8-17(20)15-10-14(18)6-7-16(15)19/h2-7,10H,8-9,11H2,1H3
InChIKeyPXBRXBMWOAMPHO-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.06
Rot. Bonds3

About 6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one

6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one (PubChem CID 110635148) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is 6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one
PubChem CID110635148
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one
SMILESCc1ccccc1CS(=O)(=O)N1CCC(=O)c2cc(F)ccc21
InChIInChI=1S/C17H16FNO3S/c1-12-4-2-3-5-13(12)11-23(21,22)19-9-8-17(20)15-10-14(18)6-7-16(15)19/h2-7,10H,8-9,11H2,1H3
InChIKeyPXBRXBMWOAMPHO-UHFFFAOYSA-N
XLogP3.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one?
The IUPAC name of 6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one (CID 110635148) is 6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one.
What is the SMILES notation for 6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one?
The canonical SMILES for 6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one is Cc1ccccc1CS(=O)(=O)N1CCC(=O)c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one?
The InChIKey is PXBRXBMWOAMPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-12-4-2-3-5-13(12)11-23(21,22)19-9-8-17(20)15-10-14(18)6-7-16(15)19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one?
6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one has a molecular weight of 333.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[(2-methylphenyl)methylsulfonyl]-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 110635148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).