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

C30H18F6N2O3S — CID 11490334

IUPACN-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C30H18F6N2O3S/c31-29(32,33)20-12-14-22(15-13-20)42(40,41)38-21-9-4-8-19(16-21)26-23-10-5-11-25(30(34,35)36)27(23)37-17-24(26)28(39)18-6-2-1-3-7-18/h1-17,38H
InChIKeyZQWWGNNJIOUBEV-UHFFFAOYSA-N
MW600.54 g/mol
LogP7.97
Rot. Bonds6

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

N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 11490334) has the molecular formula C30H18F6N2O3S and a molecular weight of 600.54 g/mol. Its IUPAC name is N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID11490334
Molecular FormulaC30H18F6N2O3S
Molecular Weight600.54 g/mol
Exact Mass600.09
IUPAC NameN-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C30H18F6N2O3S/c31-29(32,33)20-12-14-22(15-13-20)42(40,41)38-21-9-4-8-19(16-21)26-23-10-5-11-25(30(34,35)36)27(23)37-17-24(26)28(39)18-6-2-1-3-7-18/h1-17,38H
InChIKeyZQWWGNNJIOUBEV-UHFFFAOYSA-N
XLogP7.97
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.54
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 11490334) is N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZQWWGNNJIOUBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F6N2O3S/c31-29(32,33)20-12-14-22(15-13-20)42(40,41)38-21-9-4-8-19(16-21)26-23-10-5-11-25(30(34,35)36)27(23)37-17-24(26)28(39)18-6-2-1-3-7-18/h1-17,38H.
What are the key properties of N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 600.54 g/mol, XLogP of 7.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11490334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).