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

C23H24N4O3S — CID 69446680

IUPAC2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccccc3O)cn2)cc1)C1CCNCC1
InChIInChI=1S/C23H24N4O3S/c28-22-4-2-1-3-18(22)6-5-17-15-25-23(26-16-17)27-19-7-9-20(10-8-19)31(29,30)21-11-13-24-14-12-21/h1-10,15-16,21,24,28H,11-14H2,(H,25,26,27)/b6-5+
InChIKeyAKNCHPYTYAQPFJ-AATRIKPKSA-N
MW436.54 g/mol
LogP3.62
Rot. Bonds6

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

2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol (PubChem CID 69446680) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
PubChem CID69446680
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccccc3O)cn2)cc1)C1CCNCC1
InChIInChI=1S/C23H24N4O3S/c28-22-4-2-1-3-18(22)6-5-17-15-25-23(26-16-17)27-19-7-9-20(10-8-19)31(29,30)21-11-13-24-14-12-21/h1-10,15-16,21,24,28H,11-14H2,(H,25,26,27)/b6-5+
InChIKeyAKNCHPYTYAQPFJ-AATRIKPKSA-N
XLogP3.62
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
The IUPAC name of 2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol (CID 69446680) is 2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol.
What is the SMILES notation for 2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
The canonical SMILES for 2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol is O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccccc3O)cn2)cc1)C1CCNCC1.
What is the InChIKey of 2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
The InChIKey is AKNCHPYTYAQPFJ-AATRIKPKSA-N. The full InChI is InChI=1S/C23H24N4O3S/c28-22-4-2-1-3-18(22)6-5-17-15-25-23(26-16-17)27-19-7-9-20(10-8-19)31(29,30)21-11-13-24-14-12-21/h1-10,15-16,21,24,28H,11-14H2,(H,25,26,27)/b6-5+.
What are the key properties of 2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol?
2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol has a molecular weight of 436.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol is sourced from PubChem (CID 69446680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).