2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride

C20H23Cl2N3O4S — CID 153404513

IUPAC2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCN1CCN(C(=O)COc2ccc(S(=O)(=O)/C=C/c3ncccc3Cl)cc2)CC1.Cl
InChIInChI=1S/C20H22ClN3O4S.ClH/c1-23-10-12-24(13-11-23)20(25)15-28-16-4-6-17(7-5-16)29(26,27)14-8-19-18(21)3-2-9-22-19;/h2-9,14H,10-13,15H2,1H3;1H/b14-8+;
InChIKeyDBNNTJYVUHIRFS-XHIXCECLSA-N
MW472.39 g/mol
LogP2.75
Rot. Bonds6

About 2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride

2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 153404513) has the molecular formula C20H23Cl2N3O4S and a molecular weight of 472.39 g/mol. Its IUPAC name is 2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID153404513
Molecular FormulaC20H23Cl2N3O4S
Molecular Weight472.39 g/mol
Exact Mass471.08
IUPAC Name2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCN1CCN(C(=O)COc2ccc(S(=O)(=O)/C=C/c3ncccc3Cl)cc2)CC1.Cl
InChIInChI=1S/C20H22ClN3O4S.ClH/c1-23-10-12-24(13-11-23)20(25)15-28-16-4-6-17(7-5-16)29(26,27)14-8-19-18(21)3-2-9-22-19;/h2-9,14H,10-13,15H2,1H3;1H/b14-8+;
InChIKeyDBNNTJYVUHIRFS-XHIXCECLSA-N
XLogP2.75
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride (CID 153404513) is 2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride is CN1CCN(C(=O)COc2ccc(S(=O)(=O)/C=C/c3ncccc3Cl)cc2)CC1.Cl.
What is the InChIKey of 2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is DBNNTJYVUHIRFS-XHIXCECLSA-N. The full InChI is InChI=1S/C20H22ClN3O4S.ClH/c1-23-10-12-24(13-11-23)20(25)15-28-16-4-6-17(7-5-16)29(26,27)14-8-19-18(21)3-2-9-22-19;/h2-9,14H,10-13,15H2,1H3;1H/b14-8+;.
What are the key properties of 2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 472.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(3-chloro-2-pyridinyl)ethenyl]sulfonylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 153404513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).