1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one

C29H27ClN2O5S — CID 175377895

IUPAC1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one
SMILESO=C(C=Cc1ccccc1)C=Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C29H27ClN2O5S/c30-25-10-16-28(17-11-25)38(35,36)32-20-18-31(19-21-32)29(34)22-37-27-14-8-24(9-15-27)7-13-26(33)12-6-23-4-2-1-3-5-23/h1-17H,18-22H2
InChIKeyFVGHMBVGPKOFAS-UHFFFAOYSA-N
MW551.06 g/mol
LogP4.55
Rot. Bonds9

About 1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one

1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one (PubChem CID 175377895) has the molecular formula C29H27ClN2O5S and a molecular weight of 551.06 g/mol. Its IUPAC name is 1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one
PubChem CID175377895
Molecular FormulaC29H27ClN2O5S
Molecular Weight551.06 g/mol
Exact Mass550.13
IUPAC Name1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one
SMILESO=C(C=Cc1ccccc1)C=Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C29H27ClN2O5S/c30-25-10-16-28(17-11-25)38(35,36)32-20-18-31(19-21-32)29(34)22-37-27-14-8-24(9-15-27)7-13-26(33)12-6-23-4-2-1-3-5-23/h1-17H,18-22H2
InChIKeyFVGHMBVGPKOFAS-UHFFFAOYSA-N
XLogP4.55
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.06
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 18287130
2-(4-chlorophenoxy)-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 27799783
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone
CID 26216088
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 42965375
2-(4-morpholin-4-ylsulfonylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 45372569
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 7931291
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 2710685
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone
CID 7642694

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one?
The IUPAC name of 1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one (CID 175377895) is 1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one.
What is the SMILES notation for 1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one?
The canonical SMILES for 1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one is O=C(C=Cc1ccccc1)C=Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one?
The InChIKey is FVGHMBVGPKOFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O5S/c30-25-10-16-28(17-11-25)38(35,36)32-20-18-31(19-21-32)29(34)22-37-27-14-8-24(9-15-27)7-13-26(33)12-6-23-4-2-1-3-5-23/h1-17H,18-22H2.
What are the key properties of 1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one?
1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one has a molecular weight of 551.06 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]-5-phenylpenta-1,4-dien-3-one is sourced from PubChem (CID 175377895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).