1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride

C16H19BrClN3O2S — CID 120763612

IUPAC1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCNCC1c1cccnc1.Cl
InChIInChI=1S/C16H18BrN3O2S.ClH/c1-12-4-5-14(17)9-16(12)23(21,22)20-8-7-19-11-15(20)13-3-2-6-18-10-13;/h2-6,9-10,15,19H,7-8,11H2,1H3;1H
InChIKeyGBBBJBDVELGAJX-UHFFFAOYSA-N
MW432.77 g/mol
LogP2.91
Rot. Bonds3

About 1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride

1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride (PubChem CID 120763612) has the molecular formula C16H19BrClN3O2S and a molecular weight of 432.77 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
PubChem CID120763612
Molecular FormulaC16H19BrClN3O2S
Molecular Weight432.77 g/mol
Exact Mass431.01
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCNCC1c1cccnc1.Cl
InChIInChI=1S/C16H18BrN3O2S.ClH/c1-12-4-5-14(17)9-16(12)23(21,22)20-8-7-19-11-15(20)13-3-2-6-18-10-13;/h2-6,9-10,15,19H,7-8,11H2,1H3;1H
InChIKeyGBBBJBDVELGAJX-UHFFFAOYSA-N
XLogP2.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.77
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120764349
1-(4-bromophenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120764391
1-(2-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763694
ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763928
8-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylquinoline
CID 120764072
1-[(5-bromo-3-pyridinyl)sulfonyl]-2-pyridin-3-ylpiperazine
CID 120763882
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764128
1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763942
1-(3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763950
1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764104
1-[(4-bromophenyl)methylsulfonyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763556
methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763641

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride (CID 120763612) is 1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride is Cc1ccc(Br)cc1S(=O)(=O)N1CCNCC1c1cccnc1.Cl.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride?
The InChIKey is GBBBJBDVELGAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S.ClH/c1-12-4-5-14(17)9-16(12)23(21,22)20-8-7-19-11-15(20)13-3-2-6-18-10-13;/h2-6,9-10,15,19H,7-8,11H2,1H3;1H.
What are the key properties of 1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride?
1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride has a molecular weight of 432.77 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride is sourced from PubChem (CID 120763612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).