N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C22H24FN3O2S — CID 141327057

IUPACN-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(F)cc12
InChIInChI=1S/C22H24FN3O2S/c1-26(2)13-12-24-22-15-18(25-21-11-7-17(23)14-20(21)22)8-4-16-5-9-19(10-6-16)29(3,27)28/h4-11,14-15H,12-13H2,1-3H3,(H,24,25)/b8-4+
InChIKeyGIAYOAFJFWTAHH-XBXARRHUSA-N
MW413.52 g/mol
LogP3.92
Rot. Bonds7

About N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 141327057) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID141327057
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameN-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(F)cc12
InChIInChI=1S/C22H24FN3O2S/c1-26(2)13-12-24-22-15-18(25-21-11-7-17(23)14-20(21)22)8-4-16-5-9-19(10-6-16)29(3,27)28/h4-11,14-15H,12-13H2,1-3H3,(H,24,25)/b8-4+
InChIKeyGIAYOAFJFWTAHH-XBXARRHUSA-N
XLogP3.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 141327057) is N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(F)cc12.
What is the InChIKey of N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is GIAYOAFJFWTAHH-XBXARRHUSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-26(2)13-12-24-22-15-18(25-21-11-7-17(23)14-20(21)22)8-4-16-5-9-19(10-6-16)29(3,27)28/h4-11,14-15H,12-13H2,1-3H3,(H,24,25)/b8-4+.
What are the key properties of N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 413.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 141327057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).