3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride

C14H17ClN2O3S — CID 114527396

IUPAC3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCCc1nccn1C
InChIInChI=1S/C14H17ClN2O3S/c1-10-8-12(21(15,18)19)9-11(2)14(10)20-7-4-13-16-5-6-17(13)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyUMVIRXVWEJAKMG-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.59
Rot. Bonds5

About 3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride

3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride (PubChem CID 114527396) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
PubChem CID114527396
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCCc1nccn1C
InChIInChI=1S/C14H17ClN2O3S/c1-10-8-12(21(15,18)19)9-11(2)14(10)20-7-4-13-16-5-6-17(13)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyUMVIRXVWEJAKMG-UHFFFAOYSA-N
XLogP2.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527410
[3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanamine
CID 114526998
2,3-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527399
N'-hydroxy-3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenecarboximidamide
CID 114528109
3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82909700
2,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonamide
CID 114528545
3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride
CID 82911681
5-bromo-2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527415
4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 114525006
2,5-dichloro-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonamide
CID 114528547
5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid
CID 43123552
3-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]aniline
CID 107716171

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride?
The IUPAC name of 3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride (CID 114527396) is 3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C)c1OCCc1nccn1C.
What is the InChIKey of 3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride?
The InChIKey is UMVIRXVWEJAKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-10-8-12(21(15,18)19)9-11(2)14(10)20-7-4-13-16-5-6-17(13)3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride?
3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride has a molecular weight of 328.82 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 114527396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).