1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone

C22H22N2O3S — CID 7921209

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
SMILESO=C(Cc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H22N2O3S/c25-22(17-19-9-6-8-18-7-4-5-12-21(18)19)23-13-15-24(16-14-23)28(26,27)20-10-2-1-3-11-20/h1-12H,13-17H2
InChIKeyZJLBZFPXWNBBHO-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.92
Rot. Bonds4

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone (PubChem CID 7921209) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
PubChem CID7921209
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
SMILESO=C(Cc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H22N2O3S/c25-22(17-19-9-6-8-18-7-4-5-12-21(18)19)23-13-15-24(16-14-23)28(26,27)20-10-2-1-3-11-20/h1-12H,13-17H2
InChIKeyZJLBZFPXWNBBHO-UHFFFAOYSA-N
XLogP2.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 4213467
2-naphthalen-1-yl-1-pyrrolidin-1-ylethanone
CID 905345
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804141
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
3-(2-aminophenyl)-1-[4-(benzenesulfonyl)piperazin-1-yl]propan-1-one
CID 120608007
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 95971117
2-naphthalen-1-yl-1-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 51896738
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-2-naphthalen-1-ylacetamide
CID 108736162
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone (CID 7921209) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone is O=C(Cc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone?
The InChIKey is ZJLBZFPXWNBBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c25-22(17-19-9-6-8-18-7-4-5-12-21(18)19)23-13-15-24(16-14-23)28(26,27)20-10-2-1-3-11-20/h1-12H,13-17H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone has a molecular weight of 394.50 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-naphthalen-1-ylethanone is sourced from PubChem (CID 7921209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).