N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide

C23H18F3N3O2S — CID 46202904

IUPACN-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1
InChIInChI=1S/C23H18F3N3O2S/c1-14-21(29-20-8-4-7-19(22(20)28-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)32(30,31)27-2/h3-13,27H,1-2H3
InChIKeyBBLAZFHAAGNFFZ-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.20
Rot. Bonds4

About N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide

N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide (PubChem CID 46202904) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide
PubChem CID46202904
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC NameN-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1
InChIInChI=1S/C23H18F3N3O2S/c1-14-21(29-20-8-4-7-19(22(20)28-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)32(30,31)27-2/h3-13,27H,1-2H3
InChIKeyBBLAZFHAAGNFFZ-UHFFFAOYSA-N
XLogP5.20
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide (CID 46202904) is N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide is CNS(=O)(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1.
What is the InChIKey of N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide?
The InChIKey is BBLAZFHAAGNFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-14-21(29-20-8-4-7-19(22(20)28-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)32(30,31)27-2/h3-13,27H,1-2H3.
What are the key properties of N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide?
N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide has a molecular weight of 457.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46202904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).