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

C13H20BrN3O2S — CID 80506094

IUPAC[1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine
SMILESCc1cc(S(=O)(=O)N2CCN(C)CC2CN)ccc1Br
InChIInChI=1S/C13H20BrN3O2S/c1-10-7-12(3-4-13(10)14)20(18,19)17-6-5-16(2)9-11(17)8-15/h3-4,7,11H,5-6,8-9,15H2,1-2H3
InChIKeyFMWTZIGNIZCYIG-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.02
Rot. Bonds3

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

[1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine (PubChem CID 80506094) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is [1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine
PubChem CID80506094
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name[1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine
SMILESCc1cc(S(=O)(=O)N2CCN(C)CC2CN)ccc1Br
InChIInChI=1S/C13H20BrN3O2S/c1-10-7-12(3-4-13(10)14)20(18,19)17-6-5-16(2)9-11(17)8-15/h3-4,7,11H,5-6,8-9,15H2,1-2H3
InChIKeyFMWTZIGNIZCYIG-UHFFFAOYSA-N
XLogP1.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-bromophenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine
CID 80506000
[4-methyl-1-(2-methylphenyl)sulfonylpiperazin-2-yl]methanamine
CID 80506021
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
[1-(3-bromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988723
(4-methyl-1-thiophen-2-ylsulfonylpiperazin-2-yl)methanamine
CID 80505797
[4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-2-yl]methanamine
CID 80506146
1-(4-bromo-3-methylphenyl)sulfonyl-2,5-diethylpiperazine
CID 64978780
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63254819
1-(4-bromo-3-methylphenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 114594701
[1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine
CID 103441530
1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66052371
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine (CID 80506094) is [1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine is Cc1cc(S(=O)(=O)N2CCN(C)CC2CN)ccc1Br.
What is the InChIKey of [1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine?
The InChIKey is FMWTZIGNIZCYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-10-7-12(3-4-13(10)14)20(18,19)17-6-5-16(2)9-11(17)8-15/h3-4,7,11H,5-6,8-9,15H2,1-2H3.
What are the key properties of [1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine?
[1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine has a molecular weight of 362.29 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 80506094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).