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

C25H19FN4O2S — CID 90114856

IUPACN-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)cc2)cc1
InChIInChI=1S/C25H19FN4O2S/c1-16-2-12-21(13-3-16)33(31,32)30-20-10-6-18(7-11-20)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)
InChIKeyHRUOFQSKUVWQBS-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.54
Rot. Bonds5

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

N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 90114856) has the molecular formula C25H19FN4O2S and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID90114856
Molecular FormulaC25H19FN4O2S
Molecular Weight458.52 g/mol
Exact Mass458.12
IUPAC NameN-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)cc2)cc1
InChIInChI=1S/C25H19FN4O2S/c1-16-2-12-21(13-3-16)33(31,32)30-20-10-6-18(7-11-20)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)
InChIKeyHRUOFQSKUVWQBS-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 N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide (CID 90114856) is N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)cc2)cc1.
What is the InChIKey of N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is HRUOFQSKUVWQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2S/c1-16-2-12-21(13-3-16)33(31,32)30-20-10-6-18(7-11-20)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 N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide?
N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide 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 N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 90114856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).