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

C29H19F3N2O3S — CID 11489473

IUPACN-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H19F3N2O3S/c30-29(31,32)25-16-8-15-23-26(24(18-33-27(23)25)28(35)19-9-3-1-4-10-19)20-11-7-12-21(17-20)34-38(36,37)22-13-5-2-6-14-22/h1-18,34H
InChIKeyBIKSLAUARCSUQP-UHFFFAOYSA-N
MW532.54 g/mol
LogP6.95
Rot. Bonds6

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

N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide (PubChem CID 11489473) has the molecular formula C29H19F3N2O3S and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
PubChem CID11489473
Molecular FormulaC29H19F3N2O3S
Molecular Weight532.54 g/mol
Exact Mass532.11
IUPAC NameN-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
SMILESO=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H19F3N2O3S/c30-29(31,32)25-16-8-15-23-26(24(18-33-27(23)25)28(35)19-9-3-1-4-10-19)20-11-7-12-21(17-20)34-38(36,37)22-13-5-2-6-14-22/h1-18,34H
InChIKeyBIKSLAUARCSUQP-UHFFFAOYSA-N
XLogP6.95
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 56.95
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]benzenesulfonamide?
The IUPAC name of N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide (CID 11489473) is N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide is O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide?
The InChIKey is BIKSLAUARCSUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N2O3S/c30-29(31,32)25-16-8-15-23-26(24(18-33-27(23)25)28(35)19-9-3-1-4-10-19)20-11-7-12-21(17-20)34-38(36,37)22-13-5-2-6-14-22/h1-18,34H.
What are the key properties of N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide?
N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide has a molecular weight of 532.54 g/mol, XLogP of 6.95, 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]benzenesulfonamide is sourced from PubChem (CID 11489473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).