1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone

C19H21BrN2O3S — CID 31380445

IUPAC1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C19H21BrN2O3S/c1-15(23)17-4-8-19(9-5-17)26(24,25)22-12-10-21(11-13-22)14-16-2-6-18(20)7-3-16/h2-9H,10-14H2,1H3
InChIKeyNLOMSQUOXKBNDW-UHFFFAOYSA-N
MW437.36 g/mol
LogP3.16
Rot. Bonds5

About 1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 31380445) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID31380445
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C19H21BrN2O3S/c1-15(23)17-4-8-19(9-5-17)26(24,25)22-12-10-21(11-13-22)14-16-2-6-18(20)7-3-16/h2-9H,10-14H2,1H3
InChIKeyNLOMSQUOXKBNDW-UHFFFAOYSA-N
XLogP3.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1342008
3-[[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55634478
1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 16593876
1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine;oxalic acid
CID 17366075
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34691733
methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 32691258
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
N-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902107
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
N-(4-bromophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919548
4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34702019

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 31380445) is 1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is NLOMSQUOXKBNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-15(23)17-4-8-19(9-5-17)26(24,25)22-12-10-21(11-13-22)14-16-2-6-18(20)7-3-16/h2-9H,10-14H2,1H3.
What are the key properties of 1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 437.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 31380445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).