N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide

C20H21FN2O3S — CID 110326227

IUPACN-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C20H21FN2O3S/c1-12-4-5-15-11-16(20(24)23-19(15)14(12)3)8-9-22-27(25,26)18-7-6-17(21)10-13(18)2/h4-7,10-11,22H,8-9H2,1-3H3,(H,23,24)
InChIKeySQZKGAJOONZAAX-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.11
Rot. Bonds5

About N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 110326227) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID110326227
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC NameN-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C20H21FN2O3S/c1-12-4-5-15-11-16(20(24)23-19(15)14(12)3)8-9-22-27(25,26)18-7-6-17(21)10-13(18)2/h4-7,10-11,22H,8-9H2,1-3H3,(H,23,24)
InChIKeySQZKGAJOONZAAX-UHFFFAOYSA-N
XLogP3.11
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 110326227) is N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCc1cc2ccc(C)c(C)c2[nH]c1=O.
What is the InChIKey of N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is SQZKGAJOONZAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-12-4-5-15-11-16(20(24)23-19(15)14(12)3)8-9-22-27(25,26)18-7-6-17(21)10-13(18)2/h4-7,10-11,22H,8-9H2,1-3H3,(H,23,24).
What are the key properties of N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 388.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 110326227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).