1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine

C16H18BrN3O2S — CID 17460713

IUPAC1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H18BrN3O2S/c1-13-5-6-14(17)12-15(13)23(21,22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3
InChIKeyBTXYFMSNHCSPHP-UHFFFAOYSA-N
MW396.31 g/mol
LogP2.66
Rot. Bonds3

About 1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine

1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine (PubChem CID 17460713) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
PubChem CID17460713
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H18BrN3O2S/c1-13-5-6-14(17)12-15(13)23(21,22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3
InChIKeyBTXYFMSNHCSPHP-UHFFFAOYSA-N
XLogP2.66
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
6-(5-bromo-2-methylphenyl)sulfonyl-7,8-dihydro-5H-1,6-naphthyridine
CID 61215839
1-(2,4-difluorophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 3465215
1-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 3851525
N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide
CID 18558990
1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
CID 90490637
2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2377022
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060936
4-pyridin-2-ylpiperazine-1-sulfonic acid
CID 142758233
2,2,6-trimethyl-7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,9-dihydro-1H-carbazol-4-one
CID 20945797
1-[2-(2,5-dimethylphenyl)sulfonylethyl]-4-pyridin-2-ylpiperazine
CID 17406413

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine (CID 17460713) is 1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine is Cc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine?
The InChIKey is BTXYFMSNHCSPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c1-13-5-6-14(17)12-15(13)23(21,22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine?
1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine has a molecular weight of 396.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 17460713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).