[1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine

C12H18BrN3O2S — CID 80506000

IUPAC[1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(S(=O)(=O)c2cccc(Br)c2)C(CN)C1
InChIInChI=1S/C12H18BrN3O2S/c1-15-5-6-16(11(8-14)9-15)19(17,18)12-4-2-3-10(13)7-12/h2-4,7,11H,5-6,8-9,14H2,1H3
InChIKeyLWEMYQXMLDFLEQ-UHFFFAOYSA-N
MW348.27 g/mol
LogP0.71
Rot. Bonds3

About [1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine

[1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine (PubChem CID 80506000) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is [1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine
PubChem CID80506000
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Name[1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(S(=O)(=O)c2cccc(Br)c2)C(CN)C1
InChIInChI=1S/C12H18BrN3O2S/c1-15-5-6-16(11(8-14)9-15)19(17,18)12-4-2-3-10(13)7-12/h2-4,7,11H,5-6,8-9,14H2,1H3
InChIKeyLWEMYQXMLDFLEQ-UHFFFAOYSA-N
XLogP0.71
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine
CID 80506094
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988893
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605305
[4-methyl-1-(2-methylphenyl)sulfonylpiperazin-2-yl]methanamine
CID 80506021
(4-methyl-1-thiophen-2-ylsulfonylpiperazin-2-yl)methanamine
CID 80505797
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3809437
[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988815
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
CID 119988615
[4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-2-yl]methanamine
CID 80506146
4-acetyl-1-(3-bromophenyl)sulfonylpiperazine-2-carboxylic acid
CID 91321253
[1-(3-methylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969590
2-(3-bromophenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 4804000

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine (CID 80506000) is [1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine is CN1CCN(S(=O)(=O)c2cccc(Br)c2)C(CN)C1.
What is the InChIKey of [1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine?
The InChIKey is LWEMYQXMLDFLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-15-5-6-16(11(8-14)9-15)19(17,18)12-4-2-3-10(13)7-12/h2-4,7,11H,5-6,8-9,14H2,1H3.
What are the key properties of [1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine?
[1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine has a molecular weight of 348.27 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 80506000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).