6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid

C13H16BrFN2O4S — CID 174671579

IUPAC6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid
SMILESCN1CC(C)(c2cc(Br)ccc2F)NC(S(=O)(=O)O)C1C=O
InChIInChI=1S/C13H16BrFN2O4S/c1-13(9-5-8(14)3-4-10(9)15)7-17(2)11(6-18)12(16-13)22(19,20)21/h3-6,11-12,16H,7H2,1-2H3,(H,19,20,21)
InChIKeyKYDQXEDWNKTGOF-UHFFFAOYSA-N
MW395.25 g/mol
LogP1.12
Rot. Bonds3

About 6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid

6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid (PubChem CID 174671579) has the molecular formula C13H16BrFN2O4S and a molecular weight of 395.25 g/mol. Its IUPAC name is 6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid.

Molecular Properties

Compound Name6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid
PubChem CID174671579
Molecular FormulaC13H16BrFN2O4S
Molecular Weight395.25 g/mol
Exact Mass394.00
IUPAC Name6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid
SMILESCN1CC(C)(c2cc(Br)ccc2F)NC(S(=O)(=O)O)C1C=O
InChIInChI=1S/C13H16BrFN2O4S/c1-13(9-5-8(14)3-4-10(9)15)7-17(2)11(6-18)12(16-13)22(19,20)21/h3-6,11-12,16H,7H2,1-2H3,(H,19,20,21)
InChIKeyKYDQXEDWNKTGOF-UHFFFAOYSA-N
XLogP1.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(5-bromo-2-fluorophenyl)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid
CID 175276696
3-(5-bromo-2-fluorophenyl)-1-methylpyrrolidin-3-ol
CID 79743161
4-(5-bromo-2-fluorophenyl)-1-methylpiperidin-4-ol
CID 79742352
3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105360066
6-(5-bromo-2-fluorophenyl)-2-(difluoromethyl)-6-methyl-5,7-dihydroimidazo[1,2-a]pyrazin-8-one
CID 67984540
3-(5-bromo-2-fluorophenyl)azetidin-3-ol
CID 79742267
4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene
CID 116540408
(4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane
CID 159812832
(2S,5R)-2-benzyl-5-(5-bromo-2-fluorophenyl)-5-methylmorpholin-3-one
CID 66931472
4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide
CID 116844642
[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
CID 118173070
3-(5-bromo-2-fluorophenyl)-2-methylcyclopentan-1-ol
CID 79740139

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid?
The IUPAC name of 6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid (CID 174671579) is 6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid.
What is the SMILES notation for 6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid?
The canonical SMILES for 6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid is CN1CC(C)(c2cc(Br)ccc2F)NC(S(=O)(=O)O)C1C=O.
What is the InChIKey of 6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid?
The InChIKey is KYDQXEDWNKTGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O4S/c1-13(9-5-8(14)3-4-10(9)15)7-17(2)11(6-18)12(16-13)22(19,20)21/h3-6,11-12,16H,7H2,1-2H3,(H,19,20,21).
What are the key properties of 6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid?
6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid has a molecular weight of 395.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-fluorophenyl)-3-formyl-4,6-dimethylpiperazine-2-sulfonic acid is sourced from PubChem (CID 174671579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).