4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C23H22N6O3S — CID 122314206

IUPAC4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1cc(Nc2ccccn2)ncn1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H22N6O3S/c30-33(31,20-11-9-19(10-12-20)32-18-6-2-1-3-7-18)28-15-14-25-22-16-23(27-17-26-22)29-21-8-4-5-13-24-21/h1-13,16-17,28H,14-15H2,(H2,24,25,26,27,29)
InChIKeyJUWUFSYOJHUYDT-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.80
Rot. Bonds10

About 4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122314206) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID122314206
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1cc(Nc2ccccn2)ncn1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H22N6O3S/c30-33(31,20-11-9-19(10-12-20)32-18-6-2-1-3-7-18)28-15-14-25-22-16-23(27-17-26-22)29-21-8-4-5-13-24-21/h1-13,16-17,28H,14-15H2,(H2,24,25,26,27,29)
InChIKeyJUWUFSYOJHUYDT-UHFFFAOYSA-N
XLogP3.80
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314427
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122315452
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074012
3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide
CID 122314444
1-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]imidazole-4-sulfonamide
CID 122314441
4-ethyl-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122315030
1-(2,5-difluorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314431
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122316291
6-N-[3-(methylamino)propyl]-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 115263939
4-pyrazol-1-yl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122289030
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074870
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122326376

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 122314206) is 4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1cc(Nc2ccccn2)ncn1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is JUWUFSYOJHUYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c30-33(31,20-11-9-19(10-12-20)32-18-6-2-1-3-7-18)28-15-14-25-22-16-23(27-17-26-22)29-21-8-4-5-13-24-21/h1-13,16-17,28H,14-15H2,(H2,24,25,26,27,29).
What are the key properties of 4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 462.54 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122314206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).