2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one

C16H23BrN2O3S2 — CID 56572168

IUPAC2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Br)cc1)C(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C16H23BrN2O3S2/c1-13(23-15-5-3-14(17)4-6-15)16(20)19-9-7-18(8-10-19)11-12-24(2,21)22/h3-6,13H,7-12H2,1-2H3
InChIKeyLHNLJACPNPOOIB-UHFFFAOYSA-N
MW435.41 g/mol
LogP2.12
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one

2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one (PubChem CID 56572168) has the molecular formula C16H23BrN2O3S2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
PubChem CID56572168
Molecular FormulaC16H23BrN2O3S2
Molecular Weight435.41 g/mol
Exact Mass434.03
IUPAC Name2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Br)cc1)C(=O)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C16H23BrN2O3S2/c1-13(23-15-5-3-14(17)4-6-15)16(20)19-9-7-18(8-10-19)11-12-24(2,21)22/h3-6,13H,7-12H2,1-2H3
InChIKeyLHNLJACPNPOOIB-UHFFFAOYSA-N
XLogP2.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
CID 56544883
2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119403732
[1-(4-bromophenyl)cyclobutyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572001
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one
CID 78898430
1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 95753443
2-(4-chlorophenyl)sulfanyl-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 55378447
1-(4-bromophenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 78787612
(3-bromophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753438
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355195
2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 56534036
2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119639245

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one (CID 56572168) is 2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one is CC(Sc1ccc(Br)cc1)C(=O)N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is LHNLJACPNPOOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S2/c1-13(23-15-5-3-14(17)4-6-15)16(20)19-9-7-18(8-10-19)11-12-24(2,21)22/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one?
2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 435.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56572168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).