1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride

C16H19BrClN3O2S — CID 120763556

IUPAC1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCl.O=S(=O)(Cc1ccc(Br)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C16H18BrN3O2S.ClH/c17-15-5-3-13(4-6-15)12-23(21,22)20-9-8-19-11-16(20)14-2-1-7-18-10-14;/h1-7,10,16,19H,8-9,11-12H2;1H
InChIKeyWJKJSHOZVPHDLS-UHFFFAOYSA-N
MW432.77 g/mol
LogP2.74
Rot. Bonds4

About 1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride

1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride (PubChem CID 120763556) has the molecular formula C16H19BrClN3O2S and a molecular weight of 432.77 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride
PubChem CID120763556
Molecular FormulaC16H19BrClN3O2S
Molecular Weight432.77 g/mol
Exact Mass431.01
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCl.O=S(=O)(Cc1ccc(Br)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C16H18BrN3O2S.ClH/c17-15-5-3-13(4-6-15)12-23(21,22)20-9-8-19-11-16(20)14-2-1-7-18-10-14;/h1-7,10,16,19H,8-9,11-12H2;1H
InChIKeyWJKJSHOZVPHDLS-UHFFFAOYSA-N
XLogP2.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.77
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzylsulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763847
1-(4-bromophenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120764391
1-[(2-fluorophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine
CID 120763880
1-[4-(methylsulfonylmethyl)phenyl]sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763550
1-[(4-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120755894
1-[(5-bromo-3-pyridinyl)sulfonyl]-2-pyridin-3-ylpiperazine
CID 120763882
1-butylsulfonyl-2-pyridin-3-ylpiperazine
CID 120763713
1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763612
3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730560
1-(oxan-2-ylmethylsulfonyl)-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763498
N,N-diethyl-2-pyridin-3-ylpiperazine-1-sulfonamide
CID 120764052
1-piperidin-1-ylsulfonyl-2-pyridin-3-ylpiperazine
CID 120763826

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride (CID 120763556) is 1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride is Cl.O=S(=O)(Cc1ccc(Br)cc1)N1CCNCC1c1cccnc1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The InChIKey is WJKJSHOZVPHDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S.ClH/c17-15-5-3-13(4-6-15)12-23(21,22)20-9-8-19-11-16(20)14-2-1-7-18-10-14;/h1-7,10,16,19H,8-9,11-12H2;1H.
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride?
1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride has a molecular weight of 432.77 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride is sourced from PubChem (CID 120763556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).