4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

C28H24F2N6O3S — CID 162662154

IUPAC4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1ccc(F)cc1
InChIInChI=1S/C28H24F2N6O3S/c29-20-8-10-21(11-9-20)40(38,39)33-15-4-14-31-28-32-16-13-23(34-28)26-25(19-7-12-22(30)24(37)17-19)35-27(36-26)18-5-2-1-3-6-18/h1-3,5-13,16-17,33,37H,4,14-15H2,(H,35,36)(H,31,32,34)
InChIKeyMYGXFSJSPFNWOG-UHFFFAOYSA-N
MW562.60 g/mol
LogP4.97
Rot. Bonds10

About 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 162662154) has the molecular formula C28H24F2N6O3S and a molecular weight of 562.60 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID162662154
Molecular FormulaC28H24F2N6O3S
Molecular Weight562.60 g/mol
Exact Mass562.16
IUPAC Name4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1ccc(F)cc1
InChIInChI=1S/C28H24F2N6O3S/c29-20-8-10-21(11-9-20)40(38,39)33-15-4-14-31-28-32-16-13-23(34-28)26-25(19-7-12-22(30)24(37)17-19)35-27(36-26)18-5-2-1-3-6-18/h1-3,5-13,16-17,33,37H,4,14-15H2,(H,35,36)(H,31,32,34)
InChIKeyMYGXFSJSPFNWOG-UHFFFAOYSA-N
XLogP4.97
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 24825356
CID 24825356
CID 24825358
CID 24825358
CID 138607174
CID 138607174
CID 138607220
CID 138607220
CID 10638921
CID 10638921
CID 24825357
CID 24825357
CID 24825359
CID 24825359
CID 166633540
CID 166633540
CID 146501309
CID 146501309
CID 146501314
CID 146501314
CID 136184480
CID 136184480
CID 136987005
CID 136987005

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 162662154) is 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is MYGXFSJSPFNWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O3S/c29-20-8-10-21(11-9-20)40(38,39)33-15-4-14-31-28-32-16-13-23(34-28)26-25(19-7-12-22(30)24(37)17-19)35-27(36-26)18-5-2-1-3-6-18/h1-3,5-13,16-17,33,37H,4,14-15H2,(H,35,36)(H,31,32,34).
What are the key properties of 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 562.60 g/mol, XLogP of 4.97, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 162662154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).