1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone

C21H24N2O5S — CID 8623677

IUPAC1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCOCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C21H24N2O5S/c1-16(24)18-7-9-20(10-8-18)29(26,27)23-13-11-22(12-14-23)21(25)19-5-3-17(4-6-19)15-28-2/h3-10H,11-15H2,1-2H3
InChIKeyXBHQKSSVSWUMFG-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.18
Rot. Bonds6

About 1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 8623677) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID8623677
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCOCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1
InChIInChI=1S/C21H24N2O5S/c1-16(24)18-7-9-20(10-8-18)29(26,27)23-13-11-22(12-14-23)21(25)19-5-3-17(4-6-19)15-28-2/h3-10H,11-15H2,1-2H3
InChIKeyXBHQKSSVSWUMFG-UHFFFAOYSA-N
XLogP2.18
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 8638842
1-[4-[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 18111865
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 17483441
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 7899574
(4-hydroxyphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765347
[4-(aminomethyl)phenyl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119265565
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one
CID 55757653
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-amino-3-methoxypropan-1-one
CID 120983396
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 9368920
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31824614

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 8623677) is 1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone is COCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is XBHQKSSVSWUMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-16(24)18-7-9-20(10-8-18)29(26,27)23-13-11-22(12-14-23)21(25)19-5-3-17(4-6-19)15-28-2/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 416.50 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 8623677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).