2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide

C22H24F3N3O2S — CID 25160934

IUPAC2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CNc2cccc3ccc(C)nc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C22H24F3N3O2S/c1-13-10-14(2)21(15(3)11-13)31(29,30)28-19(22(23,24)25)12-26-18-7-5-6-17-9-8-16(4)27-20(17)18/h5-11,19,26,28H,12H2,1-4H3
InChIKeyQSFLLIWAHUOFSY-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.79
Rot. Bonds6

About 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide

2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide (PubChem CID 25160934) has the molecular formula C22H24F3N3O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide
PubChem CID25160934
Molecular FormulaC22H24F3N3O2S
Molecular Weight451.51 g/mol
Exact Mass451.15
IUPAC Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CNc2cccc3ccc(C)nc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C22H24F3N3O2S/c1-13-10-14(2)21(15(3)11-13)31(29,30)28-19(22(23,24)25)12-26-18-7-5-6-17-9-8-16(4)27-20(17)18/h5-11,19,26,28H,12H2,1-4H3
InChIKeyQSFLLIWAHUOFSY-UHFFFAOYSA-N
XLogP4.79
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide (CID 25160934) is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(CNc2cccc3ccc(C)nc23)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide?
The InChIKey is QSFLLIWAHUOFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2S/c1-13-10-14(2)21(15(3)11-13)31(29,30)28-19(22(23,24)25)12-26-18-7-5-6-17-9-8-16(4)27-20(17)18/h5-11,19,26,28H,12H2,1-4H3.
What are the key properties of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide has a molecular weight of 451.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[(2-methylquinolin-8-yl)amino]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 25160934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).