4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline

C12H17BrFN3O2S — CID 106491777

IUPAC4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline
SMILESCC1CN(S(=O)(=O)c2cc(Br)c(F)cc2N)CCN1C
InChIInChI=1S/C12H17BrFN3O2S/c1-8-7-17(4-3-16(8)2)20(18,19)12-5-9(13)10(14)6-11(12)15/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyPSFRADZLBVRSEI-UHFFFAOYSA-N
MW366.26 g/mol
LogP1.50
Rot. Bonds2

About 4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline

4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline (PubChem CID 106491777) has the molecular formula C12H17BrFN3O2S and a molecular weight of 366.26 g/mol. Its IUPAC name is 4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline
PubChem CID106491777
Molecular FormulaC12H17BrFN3O2S
Molecular Weight366.26 g/mol
Exact Mass365.02
IUPAC Name4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline
SMILESCC1CN(S(=O)(=O)c2cc(Br)c(F)cc2N)CCN1C
InChIInChI=1S/C12H17BrFN3O2S/c1-8-7-17(4-3-16(8)2)20(18,19)12-5-9(13)10(14)6-11(12)15/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyPSFRADZLBVRSEI-UHFFFAOYSA-N
XLogP1.50
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 51.50
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

4-bromo-2-(3-ethylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
CID 106492036
1-(2-amino-5-bromo-4-fluorophenyl)sulfonylpiperidin-3-ol
CID 106491404
4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 106492202
1-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 106491455
5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 55215595
4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline
CID 106491880
4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-5-fluoroaniline
CID 106492008
4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine
CID 81480971
(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine
CID 166174792
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline
CID 106491736
4-bromo-5-fluoro-2-methylsulfonylaniline
CID 116736764
1-[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984491

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline?
The IUPAC name of 4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline (CID 106491777) is 4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline is CC1CN(S(=O)(=O)c2cc(Br)c(F)cc2N)CCN1C.
What is the InChIKey of 4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline?
The InChIKey is PSFRADZLBVRSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O2S/c1-8-7-17(4-3-16(8)2)20(18,19)12-5-9(13)10(14)6-11(12)15/h5-6,8H,3-4,7,15H2,1-2H3.
What are the key properties of 4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline?
4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline has a molecular weight of 366.26 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,4-dimethylpiperazin-1-yl)sulfonyl-5-fluoroaniline is sourced from PubChem (CID 106491777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).