1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine

C12H17BrN2O3S — CID 807886

IUPAC1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1Br
InChIInChI=1S/C12H17BrN2O3S/c1-14-5-7-15(8-6-14)19(16,17)10-3-4-12(18-2)11(13)9-10/h3-4,9H,5-8H2,1-2H3
InChIKeyNWORNNVFFIGUIM-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.39
Rot. Bonds3

About 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine

1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine (PubChem CID 807886) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine
PubChem CID807886
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1Br
InChIInChI=1S/C12H17BrN2O3S/c1-14-5-7-15(8-6-14)19(16,17)10-3-4-12(18-2)11(13)9-10/h3-4,9H,5-8H2,1-2H3
InChIKeyNWORNNVFFIGUIM-UHFFFAOYSA-N
XLogP1.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]-4-methylpiperazine
CID 676048
1-((3-Bromo-4-methoxyphenyl)sulfonyl)pyrrolidine
CID 765795
1-Ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
[4-(3-Bromo-4-methoxyphenyl)sulfonylpiperazin-1-yl]-cyclopropylmethanone
CID 9116113
5-bromo-2-methoxy-N-[2-(4-morpholinyl)ethyl]benzenesulfonamide
CID 1143545
5-bromo-N,N-diethyl-2-methoxybenzenesulfonamide
CID 882981
1-((3-Bromo-4-methoxyphenyl)sulfonyl)-4-ethylpiperazine
CID 1295697
3-bromo-N-[2-(diethylamino)ethyl]-4-methoxybenzenesulfonamide
CID 2442102
1-[(4-Bromo-2,5-dimethoxyphenyl)sulfonyl]-4-methylpiperazine
CID 660834
3-bromo-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 880441
1-(3-Bromo-4-methoxyphenyl)sulfonylpiperidine
CID 738615
1-[(3-Bromo-4-methoxyphenyl)sulfonyl]azepane
CID 800461

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine (CID 807886) is 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine is COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine?
The InChIKey is NWORNNVFFIGUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-14-5-7-15(8-6-14)19(16,17)10-3-4-12(18-2)11(13)9-10/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine?
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine has a molecular weight of 349.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpiperazine is sourced from PubChem (CID 807886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).