4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride

C13H15ClN2O3S — CID 82917400

IUPAC4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCCCn1ccnc1
InChIInChI=1S/C13H15ClN2O3S/c1-11-9-12(20(14,17)18)3-4-13(11)19-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8H2,1H3
InChIKeyZIMYKNBKFZWFNY-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.59
Rot. Bonds6

About 4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride

4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride (PubChem CID 82917400) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride
PubChem CID82917400
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCCCn1ccnc1
InChIInChI=1S/C13H15ClN2O3S/c1-11-9-12(20(14,17)18)3-4-13(11)19-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8H2,1H3
InChIKeyZIMYKNBKFZWFNY-UHFFFAOYSA-N
XLogP2.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole
CID 2995325
[4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid
CID 63216731
5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride
CID 82909606
1-[6-(4-chloro-2-methylphenoxy)hexyl]imidazole;hydrochloride
CID 18921924
3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82866185
4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82909719
1-(3-methyl-4-propoxyphenyl)sulfonylimidazole
CID 6472325
3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride
CID 82917401
4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride
CID 103178206
3-chloro-4-(2-imidazol-1-ylethoxy)benzenesulfonamide
CID 82921140
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 3161891

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride?
The IUPAC name of 4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride (CID 82917400) is 4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1OCCCn1ccnc1.
What is the InChIKey of 4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride?
The InChIKey is ZIMYKNBKFZWFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-11-9-12(20(14,17)18)3-4-13(11)19-8-2-6-16-7-5-15-10-16/h3-5,7,9-10H,2,6,8H2,1H3.
What are the key properties of 4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride?
4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride has a molecular weight of 314.79 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 82917400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).