1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone

C16H21BrN2O4S — CID 78875837

IUPAC1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone
SMILESO=C(CC1CCCO1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H21BrN2O4S/c17-13-3-5-15(6-4-13)24(21,22)19-9-7-18(8-10-19)16(20)12-14-2-1-11-23-14/h3-6,14H,1-2,7-12H2
InChIKeyWIKNBRVNHJMATK-UHFFFAOYSA-N
MW417.33 g/mol
LogP1.85
Rot. Bonds4

About 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone (PubChem CID 78875837) has the molecular formula C16H21BrN2O4S and a molecular weight of 417.33 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone
PubChem CID78875837
Molecular FormulaC16H21BrN2O4S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone
SMILESO=C(CC1CCCO1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H21BrN2O4S/c17-13-3-5-15(6-4-13)24(21,22)19-9-7-18(8-10-19)16(20)12-14-2-1-11-23-14/h3-6,14H,1-2,7-12H2
InChIKeyWIKNBRVNHJMATK-UHFFFAOYSA-N
XLogP1.85
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678235
1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium
CID 8744750
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 7964739
1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
ethyl 5-[4-[2-[(2R)-oxolan-2-yl]acetyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 51949011
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678927
oxolan-2-ylmethyl 4-(4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 3396448
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 55606502
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone
CID 96573319
1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
CID 55719707
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone?
The IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone (CID 78875837) is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone is O=C(CC1CCCO1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone?
The InChIKey is WIKNBRVNHJMATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4S/c17-13-3-5-15(6-4-13)24(21,22)19-9-7-18(8-10-19)16(20)12-14-2-1-11-23-14/h3-6,14H,1-2,7-12H2.
What are the key properties of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone?
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone has a molecular weight of 417.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone is sourced from PubChem (CID 78875837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).