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

C23H18F3N3O2S — CID 46204723

IUPACN-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)29-32(2,30)31/h3-13,29H,1-2H3
InChIKeyYVIQMVIOGVWYGI-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.66
Rot. Bonds4

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

N-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide (PubChem CID 46204723) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is N-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide
PubChem CID46204723
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC NameN-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide
SMILESCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)29-32(2,30)31/h3-13,29H,1-2H3
InChIKeyYVIQMVIOGVWYGI-UHFFFAOYSA-N
XLogP5.66
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 ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide (CID 46204723) is N-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide is Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide?
The InChIKey is YVIQMVIOGVWYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-14-21(28-20-8-4-7-19(22(20)27-14)23(24,25)26)16-11-9-15(10-12-16)17-5-3-6-18(13-17)29-32(2,30)31/h3-13,29H,1-2H3.
What are the key properties of N-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide?
N-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide has a molecular weight of 457.48 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 46204723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).