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

C30H24F3N3O4S — CID 11757924

IUPAC1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Cc1ccccc1)NCc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C28H23N3O2S.C2HF3O2/c32-34(33,20-22-9-3-1-4-10-22)29-19-21-15-17-24(18-16-21)28-27(23-11-5-2-6-12-23)30-25-13-7-8-14-26(25)31-28;3-2(4,5)1(6)7/h1-18,29H,19-20H2;(H,6,7)
InChIKeyALZNWHPOZIXISZ-UHFFFAOYSA-N
MW579.60 g/mol
LogP6.22
Rot. Bonds7

About 1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 11757924) has the molecular formula C30H24F3N3O4S and a molecular weight of 579.60 g/mol. Its IUPAC name is 1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID11757924
Molecular FormulaC30H24F3N3O4S
Molecular Weight579.60 g/mol
Exact Mass579.14
IUPAC Name1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Cc1ccccc1)NCc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C28H23N3O2S.C2HF3O2/c32-34(33,20-22-9-3-1-4-10-22)29-19-21-15-17-24(18-16-21)28-27(23-11-5-2-6-12-23)30-25-13-7-8-14-26(25)31-28;3-2(4,5)1(6)7/h1-18,29H,19-20H2;(H,6,7)
InChIKeyALZNWHPOZIXISZ-UHFFFAOYSA-N
XLogP6.22
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 11757924) is 1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Cc1ccccc1)NCc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ALZNWHPOZIXISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S.C2HF3O2/c32-34(33,20-22-9-3-1-4-10-22)29-19-21-15-17-24(18-16-21)28-27(23-11-5-2-6-12-23)30-25-13-7-8-14-26(25)31-28;3-2(4,5)1(6)7/h1-18,29H,19-20H2;(H,6,7).
What are the key properties of 1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 579.60 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11757924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).