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

C19H15FN4O2S — CID 90114852

IUPACN-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)c1
InChIInChI=1S/C19H15FN4O2S/c1-27(25,26)24-15-4-2-3-13(9-15)18-16-10-17(23-19(16)22-11-21-18)12-5-7-14(20)8-6-12/h2-11,24H,1H3,(H,21,22,23)
InChIKeyJOSIWNKVNQHRJW-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.80
Rot. Bonds4

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

N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 90114852) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID90114852
Molecular FormulaC19H15FN4O2S
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC NameN-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)c1
InChIInChI=1S/C19H15FN4O2S/c1-27(25,26)24-15-4-2-3-13(9-15)18-16-10-17(23-19(16)22-11-21-18)12-5-7-14(20)8-6-12/h2-11,24H,1H3,(H,21,22,23)
InChIKeyJOSIWNKVNQHRJW-UHFFFAOYSA-N
XLogP3.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide (CID 90114852) is N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)c1.
What is the InChIKey of N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is JOSIWNKVNQHRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2S/c1-27(25,26)24-15-4-2-3-13(9-15)18-16-10-17(23-19(16)22-11-21-18)12-5-7-14(20)8-6-12/h2-11,24H,1H3,(H,21,22,23).
What are the key properties of N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide?
N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 382.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 90114852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).