2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione

C26H22Cl2N4O6S — CID 22339394

IUPAC2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4CCCC(c5ccccc5)C4)c3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C26H22Cl2N4O6S/c27-20-11-18(32-26(35)30-24(34)14-29-32)12-21(28)25(20)38-19-8-9-22(33)23(13-19)39(36,37)31-10-4-7-17(15-31)16-5-2-1-3-6-16/h1-3,5-6,8-9,11-14,17,33H,4,7,10,15H2,(H,30,34,35)
InChIKeyAZTMQIZCWYXSPC-UHFFFAOYSA-N
MW589.46 g/mol
LogP4.29
Rot. Bonds6

About 2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 22339394) has the molecular formula C26H22Cl2N4O6S and a molecular weight of 589.46 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID22339394
Molecular FormulaC26H22Cl2N4O6S
Molecular Weight589.46 g/mol
Exact Mass588.06
IUPAC Name2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4CCCC(c5ccccc5)C4)c3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C26H22Cl2N4O6S/c27-20-11-18(32-26(35)30-24(34)14-29-32)12-21(28)25(20)38-19-8-9-22(33)23(13-19)39(36,37)31-10-4-7-17(15-31)16-5-2-1-3-6-16/h1-3,5-6,8-9,11-14,17,33H,4,7,10,15H2,(H,30,34,35)
InChIKeyAZTMQIZCWYXSPC-UHFFFAOYSA-N
XLogP4.29
TPSA134.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione (CID 22339394) is 2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione is O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4CCCC(c5ccccc5)C4)c3)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is AZTMQIZCWYXSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O6S/c27-20-11-18(32-26(35)30-24(34)14-29-32)12-21(28)25(20)38-19-8-9-22(33)23(13-19)39(36,37)31-10-4-7-17(15-31)16-5-2-1-3-6-16/h1-3,5-6,8-9,11-14,17,33H,4,7,10,15H2,(H,30,34,35).
What are the key properties of 2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 589.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).