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

C13H16BrFN2O4S — CID 175276696

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

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

6-(5-bromo-2-fluorophenyl)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid (PubChem CID 175276696) has the molecular formula C13H16BrFN2O4S and a molecular weight of 395.25 g/mol. Its IUPAC name is 6-(5-bromo-2-fluorophenyl)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid.

Molecular Properties

Compound Name6-(5-bromo-2-fluorophenyl)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid
PubChem CID175276696
Molecular FormulaC13H16BrFN2O4S
Molecular Weight395.25 g/mol
Exact Mass394.00
IUPAC Name6-(5-bromo-2-fluorophenyl)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid
SMILESCN1CC(S(=O)(=O)O)NC(C)(c2cc(Br)ccc2F)C1C=O
InChIInChI=1S/C13H16BrFN2O4S/c1-13(9-5-8(14)3-4-10(9)15)11(7-18)17(2)6-12(16-13)22(19,20)21/h3-5,7,11-12,16H,6H2,1-2H3,(H,19,20,21)
InChIKeyZNWHYVHQQXYOPG-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'}

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Related Compounds

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CID 174671579
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CID 79742352
3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105360066
3-(5-bromo-2-fluorophenyl)azetidin-3-ol
CID 79742267
3-(5-bromo-2-fluorophenyl)-1-methylpyrrolidin-3-ol
CID 79743161
(6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-6-(trifluoromethyl)morpholine-3-thione
CID 159833321
1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 142766516
4-(5-bromo-2-fluorophenyl)-1-methylpiperidine-4-carbohydrazide
CID 116844642
N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 90441791
4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene
CID 116540408
6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide
CID 90033412
N-(5-bromo-2-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466120

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-fluorophenyl)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid?
The IUPAC name of 6-(5-bromo-2-fluorophenyl)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid (CID 175276696) is 6-(5-bromo-2-fluorophenyl)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid.
What is the SMILES notation for 6-(5-bromo-2-fluorophenyl)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid?
The canonical SMILES for 6-(5-bromo-2-fluorophenyl)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid is CN1CC(S(=O)(=O)O)NC(C)(c2cc(Br)ccc2F)C1C=O.
What is the InChIKey of 6-(5-bromo-2-fluorophenyl)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid?
The InChIKey is ZNWHYVHQQXYOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O4S/c1-13(9-5-8(14)3-4-10(9)15)11(7-18)17(2)6-12(16-13)22(19,20)21/h3-5,7,11-12,16H,6H2,1-2H3,(H,19,20,21).
What are the key properties of 6-(5-bromo-2-fluorophenyl)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid?
6-(5-bromo-2-fluorophenyl)-5-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)-5-formyl-4,6-dimethylpiperazine-2-sulfonic acid is sourced from PubChem (CID 175276696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).