N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide

C25H21F3N2O2S — CID 68875904

IUPACN-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H21F3N2O2S/c1-16(2)30-33(31,32)20-9-4-7-18(15-20)17-6-3-8-19(14-17)21-12-13-29-24-22(21)10-5-11-23(24)25(26,27)28/h3-16,30H,1-2H3
InChIKeyJORPVTVCAWWEJI-UHFFFAOYSA-N
MW470.52 g/mol
LogP6.27
Rot. Bonds5

About N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide

N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide (PubChem CID 68875904) has the molecular formula C25H21F3N2O2S and a molecular weight of 470.52 g/mol. Its IUPAC name is N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
PubChem CID68875904
Molecular FormulaC25H21F3N2O2S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC NameN-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C25H21F3N2O2S/c1-16(2)30-33(31,32)20-9-4-7-18(15-20)17-6-3-8-19(14-17)21-12-13-29-24-22(21)10-5-11-23(24)25(26,27)28/h3-16,30H,1-2H3
InChIKeyJORPVTVCAWWEJI-UHFFFAOYSA-N
XLogP6.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide (CID 68875904) is N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide is CC(C)NS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide?
The InChIKey is JORPVTVCAWWEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2S/c1-16(2)30-33(31,32)20-9-4-7-18(15-20)17-6-3-8-19(14-17)21-12-13-29-24-22(21)10-5-11-23(24)25(26,27)28/h3-16,30H,1-2H3.
What are the key properties of N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide?
N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide has a molecular weight of 470.52 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68875904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).