N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C25H23F3N4O2S — CID 2398891

IUPACN-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(Nc2nc3cc(C)c(C)cc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C25H23F3N4O2S/c1-14-9-10-19(17(4)11-14)29-23-24(31-21-13-16(3)15(2)12-20(21)30-23)32-35(33,34)22-8-6-5-7-18(22)25(26,27)28/h5-13H,1-4H3,(H,29,30)(H,31,32)
InChIKeyXXSFVFOJNXCYNX-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.43
Rot. Bonds5

About N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 2398891) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID2398891
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC NameN-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(Nc2nc3cc(C)c(C)cc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C25H23F3N4O2S/c1-14-9-10-19(17(4)11-14)29-23-24(31-21-13-16(3)15(2)12-20(21)30-23)32-35(33,34)22-8-6-5-7-18(22)25(26,27)28/h5-13H,1-4H3,(H,29,30)(H,31,32)
InChIKeyXXSFVFOJNXCYNX-UHFFFAOYSA-N
XLogP6.43
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[3-(2,4-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 25046088
5-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 51113768
N-[3-(3-hydroxyanilino)quinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 4113484
N-(2-cyano-5-methylphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 125467584
2,5-dimethyl-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 22774165
N-(2,4-dimethoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 26979627
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide
CID 1400516
2-(trifluoromethyl)-N-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 172801513
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484181
2-chloro-N-(3-chloro-6,7-dimethylquinoxalin-2-yl)benzenesulfonamide
CID 86657925
N,N,3,4-tetramethyl-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
CID 24502292
N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 79028887

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 2398891) is N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is Cc1ccc(Nc2nc3cc(C)c(C)cc3nc2NS(=O)(=O)c2ccccc2C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XXSFVFOJNXCYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-14-9-10-19(17(4)11-14)29-23-24(31-21-13-16(3)15(2)12-20(21)30-23)32-35(33,34)22-8-6-5-7-18(22)25(26,27)28/h5-13H,1-4H3,(H,29,30)(H,31,32).
What are the key properties of N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 500.55 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dimethylanilino)-6,7-dimethylquinoxalin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2398891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).