4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C29H21BrF3N3O4S — CID 10461859

IUPAC4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H20BrN3O2S.C2HF3O2/c28-22-14-16-23(17-15-22)34(32,33)29-18-19-10-12-21(13-11-19)27-26(20-6-2-1-3-7-20)30-24-8-4-5-9-25(24)31-27;3-2(4,5)1(6)7/h1-17,29H,18H2;(H,6,7)
InChIKeyLNINQJQMIBHLNI-UHFFFAOYSA-N
MW644.47 g/mol
LogP6.84
Rot. Bonds6

About 4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 10461859) has the molecular formula C29H21BrF3N3O4S and a molecular weight of 644.47 g/mol. Its IUPAC name is 4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID10461859
Molecular FormulaC29H21BrF3N3O4S
Molecular Weight644.47 g/mol
Exact Mass643.04
IUPAC Name4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NCc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C27H20BrN3O2S.C2HF3O2/c28-22-14-16-23(17-15-22)34(32,33)29-18-19-10-12-21(13-11-19)27-26(20-6-2-1-3-7-20)30-24-8-4-5-9-25(24)31-27;3-2(4,5)1(6)7/h1-17,29H,18H2;(H,6,7)
InChIKeyLNINQJQMIBHLNI-UHFFFAOYSA-N
XLogP6.84
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.47
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 11757924
4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
CID 60725668
N-benzyl-4-[[(4-bromophenyl)sulfonylamino]methyl]benzamide
CID 15990884
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 70094597
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
4-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232098
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 160749785
3-bromo-N-[(4-bromophenyl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 98000782
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17374702
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 5156507
4-bromo-N-[3-[(4-fluorophenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 25045627

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 10461859) is 4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NCc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is LNINQJQMIBHLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O2S.C2HF3O2/c28-22-14-16-23(17-15-22)34(32,33)29-18-19-10-12-21(13-11-19)27-26(20-6-2-1-3-7-20)30-24-8-4-5-9-25(24)31-27;3-2(4,5)1(6)7/h1-17,29H,18H2;(H,6,7).
What are the key properties of 4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 644.47 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10461859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).