5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride

C13H14BrClN2O3S — CID 114527410

IUPAC5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OCCc1nccn1C
InChIInChI=1S/C13H14BrClN2O3S/c1-9-7-10(14)8-11(21(15,18)19)13(9)20-6-3-12-16-4-5-17(12)2/h4-5,7-8H,3,6H2,1-2H3
InChIKeyKZTSRGRNEOOUJL-UHFFFAOYSA-N
MW393.69 g/mol
LogP3.04
Rot. Bonds5

About 5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride

5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride (PubChem CID 114527410) has the molecular formula C13H14BrClN2O3S and a molecular weight of 393.69 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
PubChem CID114527410
Molecular FormulaC13H14BrClN2O3S
Molecular Weight393.69 g/mol
Exact Mass391.96
IUPAC Name5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OCCc1nccn1C
InChIInChI=1S/C13H14BrClN2O3S/c1-9-7-10(14)8-11(21(15,18)19)13(9)20-6-3-12-16-4-5-17(12)2/h4-5,7-8H,3,6H2,1-2H3
InChIKeyKZTSRGRNEOOUJL-UHFFFAOYSA-N
XLogP3.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.69
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527396
2,3-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527399
5-bromo-3-methyl-2-(2-pyridin-2-ylethoxy)benzenesulfonyl chloride
CID 82911733
5-bromo-2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527415
5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
CID 63216576
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664
[3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanamine
CID 114526998
2,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonamide
CID 114528545
3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
CID 114528030
N'-hydroxy-3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenecarboximidamide
CID 114528109
5-bromo-2-(2-imidazol-1-ylethoxy)-3-methylbenzenesulfonamide
CID 82914576
4-bromo-2,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43142883

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride (CID 114527410) is 5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride is Cc1cc(Br)cc(S(=O)(=O)Cl)c1OCCc1nccn1C.
What is the InChIKey of 5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride?
The InChIKey is KZTSRGRNEOOUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3S/c1-9-7-10(14)8-11(21(15,18)19)13(9)20-6-3-12-16-4-5-17(12)2/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride?
5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride has a molecular weight of 393.69 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 114527410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).