1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone

C20H24BrN2OS+ — CID 7365511

IUPAC1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone
SMILESO=C(CSCc1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H23BrN2OS/c21-19-8-6-18(7-9-19)15-25-16-20(24)23-12-10-22(11-13-23)14-17-4-2-1-3-5-17/h1-9H,10-16H2/p+1
InChIKeySFNCSFCXTRHDHU-UHFFFAOYSA-O
MW420.40 g/mol
LogP2.61
Rot. Bonds6

About 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone

1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone (PubChem CID 7365511) has the molecular formula C20H24BrN2OS+ and a molecular weight of 420.40 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone
PubChem CID7365511
Molecular FormulaC20H24BrN2OS+
Molecular Weight420.40 g/mol
Exact Mass419.08
IUPAC Name1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone
SMILESO=C(CSCc1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H23BrN2OS/c21-19-8-6-18(7-9-19)15-25-16-20(24)23-12-10-22(11-13-23)14-17-4-2-1-3-5-17/h1-9H,10-16H2/p+1
InChIKeySFNCSFCXTRHDHU-UHFFFAOYSA-O
XLogP2.61
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide
CID 2420335
2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 2972310
2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7028182
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone
CID 7755413
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one
CID 9041735
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 9338760
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935
1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one
CID 55154739

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone (CID 7365511) is 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone is O=C(CSCc1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone?
The InChIKey is SFNCSFCXTRHDHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23BrN2OS/c21-19-8-6-18(7-9-19)15-25-16-20(24)23-12-10-22(11-13-23)14-17-4-2-1-3-5-17/h1-9H,10-16H2/p+1.
What are the key properties of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone?
1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone has a molecular weight of 420.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-bromophenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 7365511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).