3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C17H16F2N6O2S — CID 122314427

IUPAC3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1cc(Nc2ccccn2)ncn1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H16F2N6O2S/c18-12-7-13(19)9-14(8-12)28(26,27)24-6-5-21-16-10-17(23-11-22-16)25-15-3-1-2-4-20-15/h1-4,7-11,24H,5-6H2,(H2,20,21,22,23,25)
InChIKeySYFOMJMIPHZHFO-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.28
Rot. Bonds8

About 3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122314427) has the molecular formula C17H16F2N6O2S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID122314427
Molecular FormulaC17H16F2N6O2S
Molecular Weight406.42 g/mol
Exact Mass406.10
IUPAC Name3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1cc(Nc2ccccn2)ncn1)c1cc(F)cc(F)c1
InChIInChI=1S/C17H16F2N6O2S/c18-12-7-13(19)9-14(8-12)28(26,27)24-6-5-21-16-10-17(23-11-22-16)25-15-3-1-2-4-20-15/h1-4,7-11,24H,5-6H2,(H2,20,21,22,23,25)
InChIKeySYFOMJMIPHZHFO-UHFFFAOYSA-N
XLogP2.28
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 122314427) is 3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1cc(Nc2ccccn2)ncn1)c1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is SYFOMJMIPHZHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O2S/c18-12-7-13(19)9-14(8-12)28(26,27)24-6-5-21-16-10-17(23-11-22-16)25-15-3-1-2-4-20-15/h1-4,7-11,24H,5-6H2,(H2,20,21,22,23,25).
What are the key properties of 3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 406.42 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122314427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).