4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one

C14H19BrN2OS — CID 119401413

IUPAC4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
SMILESO=C(CCCSc1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C14H19BrN2OS/c15-12-3-5-13(6-4-12)19-11-1-2-14(18)17-9-7-16-8-10-17/h3-6,16H,1-2,7-11H2
InChIKeyAAMDVROQQWTNNQ-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.75
Rot. Bonds5

About 4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one

4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one (PubChem CID 119401413) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
PubChem CID119401413
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
SMILESO=C(CCCSc1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C14H19BrN2OS/c15-12-3-5-13(6-4-12)19-11-1-2-14(18)17-9-7-16-8-10-17/h3-6,16H,1-2,7-11H2
InChIKeyAAMDVROQQWTNNQ-UHFFFAOYSA-N
XLogP2.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119400537
1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314
1-piperazin-1-yl-4-(4-propylsulfanylphenyl)butan-1-one
CID 83935718
1-[4-(4-bromophenyl)sulfanylbutanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256202
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride
CID 119484667
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
4-(4-bromophenyl)sulfonyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119402390
1-[(4-bromophenyl)sulfanylmethyl]piperazine
CID 117033897
3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473732
4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396263
3-(4-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55997090

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one (CID 119401413) is 4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one is O=C(CCCSc1ccc(Br)cc1)N1CCNCC1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one?
The InChIKey is AAMDVROQQWTNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c15-12-3-5-13(6-4-12)19-11-1-2-14(18)17-9-7-16-8-10-17/h3-6,16H,1-2,7-11H2.
What are the key properties of 4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one?
4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one has a molecular weight of 343.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 119401413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).