3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride

C13H13ClN2O3S — CID 82910110

IUPAC3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCc1ncccn1
InChIInChI=1S/C13H13ClN2O3S/c1-9-6-11(20(14,17)18)7-10(2)13(9)19-8-12-15-4-3-5-16-12/h3-7H,8H2,1-2H3
InChIKeyVAQMMTAKFXJLIE-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.60
Rot. Bonds4

About 3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride

3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride (PubChem CID 82910110) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
PubChem CID82910110
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCc1ncccn1
InChIInChI=1S/C13H13ClN2O3S/c1-9-6-11(20(14,17)18)7-10(2)13(9)19-8-12-15-4-3-5-16-12/h3-7H,8H2,1-2H3
InChIKeyVAQMMTAKFXJLIE-UHFFFAOYSA-N
XLogP2.60
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dibromo-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
CID 82910807
2,3,5-trimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
CID 82911702
3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82909700
4-[3-(dimethylamino)propoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 114525006
3,5-dimethyl-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonyl chloride
CID 114527396
5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid
CID 43123552
5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 112620733
3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride
CID 82911681
3,5-dimethyl-4-(pyridine-2-carbonylamino)benzenesulfonyl chloride
CID 43102261
4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride
CID 82911686
3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 60725349
4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82910359

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride?
The IUPAC name of 3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride (CID 82910110) is 3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C)c1OCc1ncccn1.
What is the InChIKey of 3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride?
The InChIKey is VAQMMTAKFXJLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-9-6-11(20(14,17)18)7-10(2)13(9)19-8-12-15-4-3-5-16-12/h3-7H,8H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride?
3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride has a molecular weight of 312.78 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82910110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).