1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone

C20H23ClN2O4S — CID 7642694

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone
SMILESCCc1cc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C20H23ClN2O4S/c1-2-16-14-17(8-9-19(16)21)27-15-20(24)22-10-12-23(13-11-22)28(25,26)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15H2,1H3
InChIKeyRQGAREUJKJXAIH-UHFFFAOYSA-N
MW422.93 g/mol
LogP2.81
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone (PubChem CID 7642694) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone
PubChem CID7642694
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone
SMILESCCc1cc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C20H23ClN2O4S/c1-2-16-14-17(8-9-19(16)21)27-15-20(24)22-10-12-23(13-11-22)28(25,26)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15H2,1H3
InChIKeyRQGAREUJKJXAIH-UHFFFAOYSA-N
XLogP2.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072046
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 7931291
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 2710685
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenoxy]ethanone
CID 2544511
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 26204258
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone
CID 26216088
5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid
CID 106500805
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 18287130

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone (CID 7642694) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone is CCc1cc(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1Cl.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone?
The InChIKey is RQGAREUJKJXAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-2-16-14-17(8-9-19(16)21)27-15-20(24)22-10-12-23(13-11-22)28(25,26)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone has a molecular weight of 422.93 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chloro-3-ethylphenoxy)ethanone is sourced from PubChem (CID 7642694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).