4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride

C14H20BrClN2O3S — CID 119402390

IUPAC4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride
SMILESCl.O=C(CCCS(=O)(=O)c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C14H19BrN2O3S.ClH/c15-12-3-5-13(6-4-12)21(19,20)11-1-2-14(18)17-9-7-16-8-10-17;/h3-6,16H,1-2,7-11H2;1H
InChIKeyCAQHLQYVSYYWEP-UHFFFAOYSA-N
MW411.75 g/mol
LogP1.86
Rot. Bonds5

About 4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride

4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride (PubChem CID 119402390) has the molecular formula C14H20BrClN2O3S and a molecular weight of 411.75 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride
PubChem CID119402390
Molecular FormulaC14H20BrClN2O3S
Molecular Weight411.75 g/mol
Exact Mass410.01
IUPAC Name4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride
SMILESCl.O=C(CCCS(=O)(=O)c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C14H19BrN2O3S.ClH/c15-12-3-5-13(6-4-12)21(19,20)11-1-2-14(18)17-9-7-16-8-10-17;/h3-6,16H,1-2,7-11H2;1H
InChIKeyCAQHLQYVSYYWEP-UHFFFAOYSA-N
XLogP1.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.75
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromophenyl)sulfonyl-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 124571632
3-(4-bromophenyl)sulfonyl-1-morpholin-4-ylpropan-1-one
CID 15997972
4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
CID 119401413
4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119265503
2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416494
4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-propan-2-ylbenzenesulfonamide
CID 50788681
1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane
CID 43162521
4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319298
1-[4-[2-(4-bromophenyl)sulfonylethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 37404700
4-(4-bromophenyl)sulfinyl-1-(1,4-diazepan-1-yl)butan-1-one
CID 119418139
N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934309
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride (CID 119402390) is 4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride is Cl.O=C(CCCS(=O)(=O)c1ccc(Br)cc1)N1CCNCC1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
The InChIKey is CAQHLQYVSYYWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S.ClH/c15-12-3-5-13(6-4-12)21(19,20)11-1-2-14(18)17-9-7-16-8-10-17;/h3-6,16H,1-2,7-11H2;1H.
What are the key properties of 4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride has a molecular weight of 411.75 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119402390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).