4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride

C13H15ClN2O3S — CID 82909719

IUPAC4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride
SMILESCc1c(OCCn2ccnc2)ccc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C13H15ClN2O3S/c1-10-11(2)13(20(14,17)18)4-3-12(10)19-8-7-16-6-5-15-9-16/h3-6,9H,7-8H2,1-2H3
InChIKeySEOGJDXTDGRCIE-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.51
Rot. Bonds5

About 4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride

4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride (PubChem CID 82909719) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride
PubChem CID82909719
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride
SMILESCc1c(OCCn2ccnc2)ccc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C13H15ClN2O3S/c1-10-11(2)13(20(14,17)18)4-3-12(10)19-8-7-16-6-5-15-9-16/h3-6,9H,7-8H2,1-2H3
InChIKeySEOGJDXTDGRCIE-UHFFFAOYSA-N
XLogP2.51
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride
CID 82909606
4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride
CID 82917400
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]imidazole
CID 2996043
3-chloro-4-(2-imidazol-1-ylethoxy)benzenesulfonamide
CID 82921140
5-bromo-2-(2-imidazol-1-ylethoxy)-3-methylbenzenesulfonamide
CID 82914576
4-(4-cyanobutoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82909968
1-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]imidazole;hydrochloride
CID 24761429
4-[4-(dimethylamino)-4-oxobutoxy]-2,3-dimethylbenzenesulfonyl chloride
CID 82912541
5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide
CID 82914402
7-(2-imidazol-1-ylethoxy)-1H-indol-4-amine
CID 67973721
5-bromo-2-(2-imidazol-1-ylethoxy)benzoic acid
CID 28981316
1-[2-(4-methoxyphenoxy)ethyl]imidazole
CID 868397

Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride (CID 82909719) is 4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride is Cc1c(OCCn2ccnc2)ccc(S(=O)(=O)Cl)c1C.
What is the InChIKey of 4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride?
The InChIKey is SEOGJDXTDGRCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-10-11(2)13(20(14,17)18)4-3-12(10)19-8-7-16-6-5-15-9-16/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride?
4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride has a molecular weight of 314.79 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 82909719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).