3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride

C12H13ClN2O3S — CID 82917401

IUPAC3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCc1cncn1C
InChIInChI=1S/C12H13ClN2O3S/c1-9-5-11(19(13,16)17)3-4-12(9)18-7-10-6-14-8-15(10)2/h3-6,8H,7H2,1-2H3
InChIKeyDWWWQKPDGFHPKY-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.24
Rot. Bonds4

About 3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride

3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride (PubChem CID 82917401) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride
PubChem CID82917401
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCc1cncn1C
InChIInChI=1S/C12H13ClN2O3S/c1-9-5-11(19(13,16)17)3-4-12(9)18-7-10-6-14-8-15(10)2/h3-6,8H,7H2,1-2H3
InChIKeyDWWWQKPDGFHPKY-UHFFFAOYSA-N
XLogP2.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonamide
CID 82921804
3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82866185
4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride
CID 62126152
5-methyl-2-[(3-methylimidazol-4-yl)methoxy]benzenesulfonamide
CID 82921724
4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride
CID 82917400
5-[(2,3-dimethylphenoxy)methyl]-1-methylimidazole
CID 103741840
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzenesulfonyl chloride
CID 114930150
4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride
CID 82915914
5-[(2-fluoro-3-methylphenoxy)methyl]-1-methylimidazole
CID 103990878
2,5-dichloro-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonamide
CID 82914081
5-[(2-fluoro-5-methylphenoxy)methyl]-1-methylimidazole
CID 66142376
5-chloro-6-[(3-methylimidazol-4-yl)methoxy]pyridine-3-sulfonamide
CID 67227128

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride (CID 82917401) is 3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1OCc1cncn1C.
What is the InChIKey of 3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride?
The InChIKey is DWWWQKPDGFHPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-9-5-11(19(13,16)17)3-4-12(9)18-7-10-6-14-8-15(10)2/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride?
3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride has a molecular weight of 300.77 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methylimidazol-4-yl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82917401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).