5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride

C13H18BrClN2O3S — CID 82910911

IUPAC5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride
SMILESCN1CCN(CCOc2ccc(Br)cc2S(=O)(=O)Cl)CC1
InChIInChI=1S/C13H18BrClN2O3S/c1-16-4-6-17(7-5-16)8-9-20-12-3-2-11(14)10-13(12)21(15,18)19/h2-3,10H,4-9H2,1H3
InChIKeyYGFCEAHEFAANTK-UHFFFAOYSA-N
MW397.72 g/mol
LogP2.00
Rot. Bonds5

About 5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride

5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride (PubChem CID 82910911) has the molecular formula C13H18BrClN2O3S and a molecular weight of 397.72 g/mol. Its IUPAC name is 5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride
PubChem CID82910911
Molecular FormulaC13H18BrClN2O3S
Molecular Weight397.72 g/mol
Exact Mass395.99
IUPAC Name5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride
SMILESCN1CCN(CCOc2ccc(Br)cc2S(=O)(=O)Cl)CC1
InChIInChI=1S/C13H18BrClN2O3S/c1-16-4-6-17(7-5-16)8-9-20-12-3-2-11(14)10-13(12)21(15,18)19/h2-3,10H,4-9H2,1H3
InChIKeyYGFCEAHEFAANTK-UHFFFAOYSA-N
XLogP2.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.72
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-methylpiperazine
CID 2994821
5-bromo-2-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride
CID 103000419
5-fluoro-2-(2-piperidin-1-ylethoxy)benzenesulfonyl chloride
CID 82910013
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
1-[4-(4-bromo-2-methylphenoxy)butyl]-4-methylpiperazine
CID 2299895
1-[4-(4-bromo-2-propan-2-ylphenoxy)butyl]-4-methylpiperazine;hydrochloride
CID 2996696
1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol
CID 102948295
(1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol
CID 102949111
5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride
CID 82909606
5-bromo-2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824149
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 82913717

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride (CID 82910911) is 5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride is CN1CCN(CCOc2ccc(Br)cc2S(=O)(=O)Cl)CC1.
What is the InChIKey of 5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride?
The InChIKey is YGFCEAHEFAANTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O3S/c1-16-4-6-17(7-5-16)8-9-20-12-3-2-11(14)10-13(12)21(15,18)19/h2-3,10H,4-9H2,1H3.
What are the key properties of 5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride?
5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride has a molecular weight of 397.72 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82910911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).