2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline

C13H20BrN3O2S — CID 114542754

IUPAC2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2ccc(Br)c(N)c2)CC(C)N1C
InChIInChI=1S/C13H20BrN3O2S/c1-9-7-17(8-10(2)16(9)3)20(18,19)11-4-5-12(14)13(15)6-11/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyRQHOHGXRWLXFMY-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.74
Rot. Bonds2

About 2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline

2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline (PubChem CID 114542754) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
PubChem CID114542754
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2ccc(Br)c(N)c2)CC(C)N1C
InChIInChI=1S/C13H20BrN3O2S/c1-9-7-17(8-10(2)16(9)3)20(18,19)11-4-5-12(14)13(15)6-11/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyRQHOHGXRWLXFMY-UHFFFAOYSA-N
XLogP1.74
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 115328626
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542810
4-(3-amino-4-bromophenyl)sulfonylpiperazine-1-sulfonamide
CID 115329028
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol
CID 107212691
2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 115328758
2-bromo-5-morpholin-4-ylsulfonylaniline
CID 115328547
5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-2,3-dihydro-1H-isoindole
CID 107422451
(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol
CID 107213789
3-(3,4,5-trimethylpiperazin-1-yl)sulfonylphenol
CID 114538277
2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115329305
2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542755

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline (CID 114542754) is 2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline is CC1CN(S(=O)(=O)c2ccc(Br)c(N)c2)CC(C)N1C.
What is the InChIKey of 2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The InChIKey is RQHOHGXRWLXFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-9-7-17(8-10(2)16(9)3)20(18,19)11-4-5-12(14)13(15)6-11/h4-6,9-10H,7-8,15H2,1-3H3.
What are the key properties of 2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline has a molecular weight of 362.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 114542754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).