1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone

C21H23N3O4S — CID 70802337

IUPAC1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(S(=O)(=O)C2C=CC=C3C=CC=NC32)CC1
InChIInChI=1S/C21H23N3O4S/c25-20(16-28-18-8-2-1-3-9-18)23-12-14-24(15-13-23)29(26,27)19-10-4-6-17-7-5-11-22-21(17)19/h1-11,19,21H,12-16H2
InChIKeyZMKJNPWZXIZILS-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.41
Rot. Bonds5

About 1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone

1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone (PubChem CID 70802337) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone
PubChem CID70802337
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(S(=O)(=O)C2C=CC=C3C=CC=NC32)CC1
InChIInChI=1S/C21H23N3O4S/c25-20(16-28-18-8-2-1-3-9-18)23-12-14-24(15-13-23)29(26,27)19-10-4-6-17-7-5-11-22-21(17)19/h1-11,19,21H,12-16H2
InChIKeyZMKJNPWZXIZILS-UHFFFAOYSA-N
XLogP1.41
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyclohexa-2,4-dien-1-ylsulfonylpiperazin-1-yl)-2-phenoxyethanone
CID 70802300
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798756
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-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812262
2-phenoxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 71904260
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone (CID 70802337) is 1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(S(=O)(=O)C2C=CC=C3C=CC=NC32)CC1.
What is the InChIKey of 1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is ZMKJNPWZXIZILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c25-20(16-28-18-8-2-1-3-9-18)23-12-14-24(15-13-23)29(26,27)19-10-4-6-17-7-5-11-22-21(17)19/h1-11,19,21H,12-16H2.
What are the key properties of 1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone?
1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 413.50 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8,8a-dihydroquinolin-8-ylsulfonyl)piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 70802337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).