1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone

C18H22N2O4S — CID 70802300

IUPAC1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(S(=O)(=O)C2C=CC=CC2)CC1
InChIInChI=1S/C18H22N2O4S/c21-18(15-24-16-7-3-1-4-8-16)19-11-13-20(14-12-19)25(22,23)17-9-5-2-6-10-17/h1-9,17H,10-15H2
InChIKeyBMAIZBLXPOCDMV-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.42
Rot. Bonds5

About 1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone

1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone (PubChem CID 70802300) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone
PubChem CID70802300
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(S(=O)(=O)C2C=CC=CC2)CC1
InChIInChI=1S/C18H22N2O4S/c21-18(15-24-16-7-3-1-4-8-16)19-11-13-20(14-12-19)25(22,23)17-9-5-2-6-10-17/h1-9,17H,10-15H2
InChIKeyBMAIZBLXPOCDMV-UHFFFAOYSA-N
XLogP1.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-(2,3-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 70802342
2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798756
1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone
CID 70802337
1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-phenoxyethanone
CID 51937065
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
2-phenoxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 71904260
2-phenoxy-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812262
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone?
The IUPAC name of 1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone (CID 70802300) is 1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(S(=O)(=O)C2C=CC=CC2)CC1.
What is the InChIKey of 1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone?
The InChIKey is BMAIZBLXPOCDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-18(15-24-16-7-3-1-4-8-16)19-11-13-20(14-12-19)25(22,23)17-9-5-2-6-10-17/h1-9,17H,10-15H2.
What are the key properties of 1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone?
1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone has a molecular weight of 362.45 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone is sourced from PubChem (CID 70802300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).