N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide

C25H21F3N2O2S — CID 166443859

IUPACN,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2nc3ccc(C(F)(F)F)cc3c(C)c2-c2ccccc2)cc1
InChIInChI=1S/C25H21F3N2O2S/c1-16-9-12-20(13-10-16)33(31,32)30(3)24-23(18-7-5-4-6-8-18)17(2)21-15-19(25(26,27)28)11-14-22(21)29-24/h4-15H,1-3H3
InChIKeyIKIFEBHOECNMCF-UHFFFAOYSA-N
MW470.52 g/mol
LogP6.36
Rot. Bonds4

About N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide

N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide (PubChem CID 166443859) has the molecular formula C25H21F3N2O2S and a molecular weight of 470.52 g/mol. Its IUPAC name is N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide
PubChem CID166443859
Molecular FormulaC25H21F3N2O2S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC NameN,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2nc3ccc(C(F)(F)F)cc3c(C)c2-c2ccccc2)cc1
InChIInChI=1S/C25H21F3N2O2S/c1-16-9-12-20(13-10-16)33(31,32)30(3)24-23(18-7-5-4-6-8-18)17(2)21-15-19(25(26,27)28)11-14-22(21)29-24/h4-15H,1-3H3
InChIKeyIKIFEBHOECNMCF-UHFFFAOYSA-N
XLogP6.36
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide (CID 166443859) is N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2nc3ccc(C(F)(F)F)cc3c(C)c2-c2ccccc2)cc1.
What is the InChIKey of N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide?
The InChIKey is IKIFEBHOECNMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2S/c1-16-9-12-20(13-10-16)33(31,32)30(3)24-23(18-7-5-4-6-8-18)17(2)21-15-19(25(26,27)28)11-14-22(21)29-24/h4-15H,1-3H3.
What are the key properties of N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide?
N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide has a molecular weight of 470.52 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[4-methyl-3-phenyl-6-(trifluoromethyl)quinolin-2-yl]benzenesulfonamide is sourced from PubChem (CID 166443859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).