4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide

C23H18N6O2S — CID 123132899

IUPAC4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C23H18N6O2S/c24-32(30,31)19-11-9-18(10-12-19)27-23-28-20(21-22(29-23)26-14-25-21)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-14H,(H2,24,30,31)(H2,25,26,27,28,29)
InChIKeyFUGRWXRQJGJIER-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.08
Rot. Bonds5

About 4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide

4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide (PubChem CID 123132899) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
PubChem CID123132899
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C23H18N6O2S/c24-32(30,31)19-11-9-18(10-12-19)27-23-28-20(21-22(29-23)26-14-25-21)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-14H,(H2,24,30,31)(H2,25,26,27,28,29)
InChIKeyFUGRWXRQJGJIER-UHFFFAOYSA-N
XLogP4.08
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide (CID 123132899) is 4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide?
The InChIKey is FUGRWXRQJGJIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S/c24-32(30,31)19-11-9-18(10-12-19)27-23-28-20(21-22(29-23)26-14-25-21)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-14H,(H2,24,30,31)(H2,25,26,27,28,29).
What are the key properties of 4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide?
4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-phenylphenyl)-7H-purin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 123132899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).