1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine

C13H20BrN3O2S — CID 82968374

IUPAC1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H20BrN3O2S/c1-10(15)12-4-3-11(14)9-13(12)16-5-7-17(8-6-16)20(2,18)19/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyGAWFHUQDBDQUSI-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.55
Rot. Bonds3

About 1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine

1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine (PubChem CID 82968374) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine
PubChem CID82968374
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H20BrN3O2S/c1-10(15)12-4-3-11(14)9-13(12)16-5-7-17(8-6-16)20(2,18)19/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyGAWFHUQDBDQUSI-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 82971471
1-(4-bromo-2-piperidin-1-ylphenyl)ethanamine
CID 82972487
[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]methanol
CID 55134101
1-[2-(1-aminoethyl)-5-bromophenyl]piperidine-4-carboxamide
CID 82971943
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 114895756
1-[4-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]ethanamine
CID 82968869
1-(4-bromo-2-piperidin-1-ylphenyl)ethanol
CID 82969107
1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine
CID 82955235
1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine
CID 62993795
1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine
CID 82967944
1-[4-bromo-2-(4-bromopyrazol-1-yl)phenyl]ethanamine
CID 82968622
1-[5-bromo-2-(4-cyclopropylpiperazin-1-yl)phenyl]ethanamine
CID 82972368

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine (CID 82968374) is 1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine is CC(N)c1ccc(Br)cc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine?
The InChIKey is GAWFHUQDBDQUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-10(15)12-4-3-11(14)9-13(12)16-5-7-17(8-6-16)20(2,18)19/h3-4,9-10H,5-8,15H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine?
1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine has a molecular weight of 362.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 82968374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).