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

C20H17FN4O2S — CID 90115007

IUPACN-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)cc1
InChIInChI=1S/C20H17FN4O2S/c1-2-28(26,27)25-16-9-5-14(6-10-16)19-17-11-18(24-20(17)23-12-22-19)13-3-7-15(21)8-4-13/h3-12,25H,2H2,1H3,(H,22,23,24)
InChIKeyMCLLNPWFOGIYDP-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.19
Rot. Bonds5

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

N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide (PubChem CID 90115007) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide
PubChem CID90115007
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC NameN-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)cc1
InChIInChI=1S/C20H17FN4O2S/c1-2-28(26,27)25-16-9-5-14(6-10-16)19-17-11-18(24-20(17)23-12-22-19)13-3-7-15(21)8-4-13/h3-12,25H,2H2,1H3,(H,22,23,24)
InChIKeyMCLLNPWFOGIYDP-UHFFFAOYSA-N
XLogP4.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.19
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]ethanesulfonamide?
The IUPAC name of N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide (CID 90115007) is N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)cc1.
What is the InChIKey of N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide?
The InChIKey is MCLLNPWFOGIYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-2-28(26,27)25-16-9-5-14(6-10-16)19-17-11-18(24-20(17)23-12-22-19)13-3-7-15(21)8-4-13/h3-12,25H,2H2,1H3,(H,22,23,24).
What are the key properties of N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide?
N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanesulfonamide has a molecular weight of 396.45 g/mol, XLogP of 4.19, 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]ethanesulfonamide is sourced from PubChem (CID 90115007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).