1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine

C13H14BrClN2O2S — CID 106546622

IUPAC1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine
SMILESC#CCN1CCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C13H14BrClN2O2S/c1-2-5-16-6-8-17(9-7-16)20(18,19)11-3-4-13(15)12(14)10-11/h1,3-4,10H,5-9H2
InChIKeyQPNZYYXJAMALOU-UHFFFAOYSA-N
MW377.69 g/mol
LogP2.04
Rot. Bonds3

About 1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine

1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine (PubChem CID 106546622) has the molecular formula C13H14BrClN2O2S and a molecular weight of 377.69 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine
PubChem CID106546622
Molecular FormulaC13H14BrClN2O2S
Molecular Weight377.69 g/mol
Exact Mass375.96
IUPAC Name1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine
SMILESC#CCN1CCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C13H14BrClN2O2S/c1-2-5-16-6-8-17(9-7-16)20(18,19)11-3-4-13(15)12(14)10-11/h1,3-4,10H,5-9H2
InChIKeyQPNZYYXJAMALOU-UHFFFAOYSA-N
XLogP2.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.69
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine
CID 61046652
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 33220676
3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61138815
1-(3-bromo-4-chlorophenyl)sulfonyl-4,4-diethylpiperidine
CID 106612253
1-(3-bromo-4-chlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708379
3-bromo-1-(3-bromo-4-chlorophenyl)sulfonylpyrrolidine
CID 106613066
1-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylazetidin-3-ol
CID 106606344
2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 115601913
1-(3-bromo-4-chlorophenyl)sulfonylazepan-2-amine
CID 106606149
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-4-prop-2-ynylpiperazine
CID 80735831
(3S)-1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713062
1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 106546810

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine (CID 106546622) is 1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine is C#CCN1CCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine?
The InChIKey is QPNZYYXJAMALOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2S/c1-2-5-16-6-8-17(9-7-16)20(18,19)11-3-4-13(15)12(14)10-11/h1,3-4,10H,5-9H2.
What are the key properties of 1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine?
1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine has a molecular weight of 377.69 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine is sourced from PubChem (CID 106546622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).