4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide

C25H19FN4O2S — CID 90114828

IUPAC4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(-c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)cc2)cc1
InChIInChI=1S/C25H19FN4O2S/c1-16-2-10-20(11-3-16)30-33(31,32)21-12-6-18(7-13-21)24-22-14-23(29-25(22)28-15-27-24)17-4-8-19(26)9-5-17/h2-15,30H,1H3,(H,27,28,29)
InChIKeyCGIFXKITZCBZPE-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.54
Rot. Bonds5

About 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide

4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 90114828) has the molecular formula C25H19FN4O2S and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID90114828
Molecular FormulaC25H19FN4O2S
Molecular Weight458.52 g/mol
Exact Mass458.12
IUPAC Name4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(-c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)cc2)cc1
InChIInChI=1S/C25H19FN4O2S/c1-16-2-10-20(11-3-16)30-33(31,32)21-12-6-18(7-13-21)24-22-14-23(29-25(22)28-15-27-24)17-4-8-19(26)9-5-17/h2-15,30H,1H3,(H,27,28,29)
InChIKeyCGIFXKITZCBZPE-UHFFFAOYSA-N
XLogP5.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide (CID 90114828) is 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(-c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)cc2)cc1.
What is the InChIKey of 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is CGIFXKITZCBZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2S/c1-16-2-10-20(11-3-16)30-33(31,32)21-12-6-18(7-13-21)24-22-14-23(29-25(22)28-15-27-24)17-4-8-19(26)9-5-17/h2-15,30H,1H3,(H,27,28,29).
What are the key properties of 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide?
4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 458.52 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 90114828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).