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

C24H16F2N4O2S — CID 90114870

IUPAC4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H16F2N4O2S/c25-17-5-1-15(2-6-17)22-13-21-23(27-14-28-24(21)29-22)16-3-9-19(10-4-16)30-33(31,32)20-11-7-18(26)8-12-20/h1-14,30H,(H,27,28,29)
InChIKeyZLUKYRPBQDXSMA-UHFFFAOYSA-N
MW462.48 g/mol
LogP5.37
Rot. Bonds5

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

4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide (PubChem CID 90114870) has the molecular formula C24H16F2N4O2S and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
PubChem CID90114870
Molecular FormulaC24H16F2N4O2S
Molecular Weight462.48 g/mol
Exact Mass462.10
IUPAC Name4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H16F2N4O2S/c25-17-5-1-15(2-6-17)22-13-21-23(27-14-28-24(21)29-22)16-3-9-19(10-4-16)30-33(31,32)20-11-7-18(26)8-12-20/h1-14,30H,(H,27,28,29)
InChIKeyZLUKYRPBQDXSMA-UHFFFAOYSA-N
XLogP5.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide (CID 90114870) is 4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide?
The InChIKey is ZLUKYRPBQDXSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O2S/c25-17-5-1-15(2-6-17)22-13-21-23(27-14-28-24(21)29-22)16-3-9-19(10-4-16)30-33(31,32)20-11-7-18(26)8-12-20/h1-14,30H,(H,27,28,29).
What are the key properties of 4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide?
4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide has a molecular weight of 462.48 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 90114870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).