2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol

C23H23FN4O3S — CID 16662653

IUPAC2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc(F)c(O)c3)cn2)cc1)C1CCNCC1
InChIInChI=1S/C23H23FN4O3S/c24-21-8-3-16(13-22(21)29)1-2-17-14-26-23(27-15-17)28-18-4-6-19(7-5-18)32(30,31)20-9-11-25-12-10-20/h1-8,13-15,20,25,29H,9-12H2,(H,26,27,28)/b2-1+
InChIKeyYJYHAXZNAHONFG-OWOJBTEDSA-N
MW454.53 g/mol
LogP3.76
Rot. Bonds6

About 2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol

2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol (PubChem CID 16662653) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
PubChem CID16662653
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc(F)c(O)c3)cn2)cc1)C1CCNCC1
InChIInChI=1S/C23H23FN4O3S/c24-21-8-3-16(13-22(21)29)1-2-17-14-26-23(27-15-17)28-18-4-6-19(7-5-18)32(30,31)20-9-11-25-12-10-20/h1-8,13-15,20,25,29H,9-12H2,(H,26,27,28)/b2-1+
InChIKeyYJYHAXZNAHONFG-OWOJBTEDSA-N
XLogP3.76
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
The IUPAC name of 2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol (CID 16662653) is 2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol.
What is the SMILES notation for 2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
The canonical SMILES for 2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol is O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc(F)c(O)c3)cn2)cc1)C1CCNCC1.
What is the InChIKey of 2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
The InChIKey is YJYHAXZNAHONFG-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c24-21-8-3-16(13-22(21)29)1-2-17-14-26-23(27-15-17)28-18-4-6-19(7-5-18)32(30,31)20-9-11-25-12-10-20/h1-8,13-15,20,25,29H,9-12H2,(H,26,27,28)/b2-1+.
What are the key properties of 2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol has a molecular weight of 454.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol is sourced from PubChem (CID 16662653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).